Deuterium

Formula: D₂
Molecular weight: 4.0282035556
IUPAC Standard InChI: InChI=1S/H2/h1H/i1+1D
IUPAC Standard InChIKey: UFHFLCQGNIYNRP-VVKOMZTBSA-N
CAS Registry Number: 7782-39-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Isotopologues:
Other names: D2; UN 1957
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Gas phase thermochemistry data

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Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	144.96	J/mol*K	Review	Chase, 1998	Data last reviewed in March, 1982

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
C_p = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.

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View table.

Temperature (K)	298. to 1000.	1000. to 2500.	2500. to 6000.
A	32.684534	20.123015	46.787245
B	-14.841301	15.023850	-5.552026
C	21.064857	-4.776967	1.451072
D	-7.204633	0.593203	-0.106099
E	-0.066534	0.670912	-19.521487
F	-9.480583	-4.449853	-40.496576
G	187.691048	168.515874	178.087513
H	0.0	0.0	0.0
Reference	Chase, 1998	Chase, 1998	Chase, 1998
Comment	Data last reviewed in March, 1977; New parameter fit October 2001	Data last reviewed in March, 1977; New parameter fit October 2001	Data last reviewed in March, 1977; New parameter fit October 2001

Reaction thermochemistry data

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Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

+ = Deuterium

By formula: D^- + D⁺ = D₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1683.2	kJ/mol	N/A	Shiell, Hu, et al., 2000	gas phase; exact: 402.258±0.003 kcal/mol at 298K. Acid: D2; B
Δ_rH°	1678.663 ± 0.042	kJ/mol	D-EA	Lykke, Murray, et al., 1991	gas phase; Reported: 6086.2±0.6 cm-1. Acid taken as HD -> H+ + D-; B
Δ_rH°	1683.2	kJ/mol	D-EA	Lykke, Murray, et al., 1991	gas phase; Acid: D2 -> D- + D+. BDE: 105.98 Gurvich, Veyts, et al.. ΔSacid 22.9; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1652.5 ± 0.46	kJ/mol	H-TS	Lykke, Murray, et al., 1991	gas phase; Reported: 6086.2±0.6 cm-1. Acid taken as HD -> H+ + D-; B
Δ_rG°	1654.8 ± 0.42	kJ/mol	H-TS	Lykke, Murray, et al., 1991	gas phase; Acid: D2 -> D- + D+. BDE: 105.98 Gurvich, Veyts, et al.. ΔSacid 22.9; B

(D₃⁺ • 9 Deuterium ) + = (D₃⁺ • 10)

By formula: (D₃⁺ • 9D₂) + D₂ = (D₃⁺ • 10D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	84.	J/mol*K	N/A	Hiraoka and Mori, 1989	gas phase; Entropy change calculated or estimated; M

(D₃⁺ • 2 Deuterium ) + = (D₃⁺ • 3)

By formula: (D₃⁺ • 2D₂) + D₂ = (D₃⁺ • 3D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.0 ± 0.8	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	83.7	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

(D₃⁺ • 3 Deuterium ) + = (D₃⁺ • 4)

By formula: (D₃⁺ • 3D₂) + D₂ = (D₃⁺ • 4D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.7 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	76.1	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

(D₃⁺ • 4 Deuterium ) + = (D₃⁺ • 5)

By formula: (D₃⁺ • 4D₂) + D₂ = (D₃⁺ • 5D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.6 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	79.9	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

(D₃⁺ • 5 Deuterium ) + = (D₃⁺ • 6)

By formula: (D₃⁺ • 5D₂) + D₂ = (D₃⁺ • 6D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.3 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	91.2	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

(D₃⁺ • 6 Deuterium ) + = (D₃⁺ • 7)

By formula: (D₃⁺ • 6D₂) + D₂ = (D₃⁺ • 7D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.8 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	53.6	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

(D₃⁺ • 7 Deuterium ) + = (D₃⁺ • 8)

By formula: (D₃⁺ • 7D₂) + D₂ = (D₃⁺ • 8D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.4 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	64.0	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

(D₃⁺ • 8 Deuterium ) + = (D₃⁺ • 9)

By formula: (D₃⁺ • 8D₂) + D₂ = (D₃⁺ • 9D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.0 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	81.2	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

(D₃⁺ • Deuterium ) + = (D₃⁺ • 2)

By formula: (D₃⁺ • D₂) + D₂ = (D₃⁺ • 2D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.6 ± 0.8	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	74.9	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

D₃⁺ + Deuterium = (D₃⁺ • )

By formula: D₃⁺ + D₂ = (D₃⁺ • D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	30. ± 1.	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	78.7	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase; M

+ Deuterium = ( • )

By formula: Co⁺ + D₂ = (Co⁺ • D₂)

Enthalpy of reaction

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
71.5 (+6.7,-0.)		CID	Haynes and Armentrout, 1996	gas phase; guided ion beam CID; M

Gas phase ion energetics data

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Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to D₂⁺ (ion structure unspecified)

Ionization energy determinations

IE (eV)	Method	Reference	Comment
15.46658	EVAL	Shiner, Gilligan, et al., 1993	LL
15.4666 ± 0.0001	EVAL	Huber and Herzberg, 1979	LLK
15.4667 ± 0.0001	S	Takezawa and Tanaka, 1975	LLK
15.43 ± 0.01	EI	Lossing and Semeluk, 1969	RDSH
15.468 ± 0.022	TE	Villarejo, 1968	RDSH
15.47	PE	Spohr and Puttkamer, 1967	RDSH
15.46 ± 0.01	PI	Dibeler, Reese, et al., 1965	RDSH
15.5	EI	Briglia and Rapp, 1965	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
D⁺	25.3 ± 0.2	D	EI	Olmsted, Street, et al., 1964	RDSH

Ion clustering data

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Data compiled by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

+ Deuterium = ( • )

By formula: Co⁺ + D₂ = (Co⁺ • D₂)

Enthalpy of reaction

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
71.5 (+6.7,-0.)		CID	Haynes and Armentrout, 1996	gas phase; guided ion beam CID

D₃⁺ + Deuterium = (D₃⁺ • )

By formula: D₃⁺ + D₂ = (D₃⁺ • D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	30. ± 1.	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	78.7	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • Deuterium ) + = (D₃⁺ • 2)

By formula: (D₃⁺ • D₂) + D₂ = (D₃⁺ • 2D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.6 ± 0.8	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	74.9	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • 2 Deuterium ) + = (D₃⁺ • 3)

By formula: (D₃⁺ • 2D₂) + D₂ = (D₃⁺ • 3D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.0 ± 0.8	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	83.7	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • 3 Deuterium ) + = (D₃⁺ • 4)

By formula: (D₃⁺ • 3D₂) + D₂ = (D₃⁺ • 4D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.7 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	76.1	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • 4 Deuterium ) + = (D₃⁺ • 5)

By formula: (D₃⁺ • 4D₂) + D₂ = (D₃⁺ • 5D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.6 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	79.9	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • 5 Deuterium ) + = (D₃⁺ • 6)

By formula: (D₃⁺ • 5D₂) + D₂ = (D₃⁺ • 6D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.3 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	91.2	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • 6 Deuterium ) + = (D₃⁺ • 7)

By formula: (D₃⁺ • 6D₂) + D₂ = (D₃⁺ • 7D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.8 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	53.6	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • 7 Deuterium ) + = (D₃⁺ • 8)

By formula: (D₃⁺ • 7D₂) + D₂ = (D₃⁺ • 8D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.4 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	64.0	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • 8 Deuterium ) + = (D₃⁺ • 9)

By formula: (D₃⁺ • 8D₂) + D₂ = (D₃⁺ • 9D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.0 ± 0.4	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	81.2	J/mol*K	PHPMS	Hiraoka and Mori, 1989	gas phase

(D₃⁺ • 9 Deuterium ) + = (D₃⁺ • 10)

By formula: (D₃⁺ • 9D₂) + D₂ = (D₃⁺ • 10D₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.	kJ/mol	PHPMS	Hiraoka and Mori, 1989	gas phase; Entropy change calculated or estimated
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	84.	J/mol*K	N/A	Hiraoka and Mori, 1989	gas phase; Entropy change calculated or estimated

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References, Notes

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through November, 1976

Symbols used in the table of constants
Symbol	Meaning
State	electronic state and / or symmetry symbol
T_e	minimum electronic energy (cm^-1)
ω_e	vibrational constant – first term (cm^-1)
ω_ex_e	vibrational constant – second term (cm^-1)
ω_ey_e	vibrational constant – third term (cm^-1)
B_e	rotational constant in equilibrium position (cm^-1)
α_e	rotational constant – first term (cm^-1)
γ_e	rotation-vibration interaction constant (cm^-1)
D_e	centrifugal distortion constant (cm^-1)
β_e	rotational constant – first term, centrifugal force (cm^-1)
r_e	internuclear distance (Å)
Trans.	observed transition(s) corresponding to electronic state
ν₀₀	position of 0-0 band (units noted in table)

Diatomic constants for D₂
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
u ³Π_u 6pπ	122365.6	1649.03	35.13 1	0.627	15.03₆	0.587 2	0.008	0.0053		1.055₁	u → a	26286.75
u ³Π_u 6pπ	↳Cunningham and Dieke, 1950
w (³Π_g) 5dπ 3											w → c
w (³Π_g) 5dπ 3	↳Cunningham and Dieke, 1950
q (³Σ_g⁺) 5dσ 3											q → c
q (³Σ_g⁺) 5dσ 3	↳Cunningham and Dieke, 1950
n ³Π_u 5pπ	120976.9	1652.73	34.25 4	0.627	15.04₀ 5	0.560 6	0.035	0.0053		1.055₀	n → a	24900.14
n ³Π_u 5pπ	↳Cunningham and Dieke, 1950
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
r ³Π_g 4dπ	[(119380)]				7 8						r → c R	(22650) 7
r ³Π_g 4dπ	↳Cunningham and Dieke, 1950
p ³Σ_g⁺ 4dδ	[119242]										p → c R	22509.₉ 7
p ³Σ_g⁺ 4dδ	↳Cunningham and Dieke, 1950
k ³Π_u 4pπ	118396.7	1658.85	33.88 9	0.508	15.07₅ 10	0.566 11	0.008	0.0046		1.053₈	k → a	22323.06
k ³Π_u 4pπ	↳Cunningham and Dieke, 1950
f ³Σ_u⁺ 4pσ	116640	1618	32.8		14.66	0.62				1.069	f → a R	20546.0
f ³Σ_u⁺ 4pσ	↳Cunningham and Dieke, 1950
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
j ³Δ_g 3dδ	[114194.₁]				7						j → c V	17462.3 7
j ³Δ_g 3dδ	↳Cunningham and Dieke, 1950
i ³Π_g 3dπ	(113093)	[1541.9]			7 12						i → e R	5320.0 13
	↳missing citation
											i → c R	17131.9 13
	↳Cunningham and Dieke, 1950
g ³Σ_g⁺ 3dσ	(112856)	[1511.3]			7						g → e R	5067.8
	↳missing citation
											g → c R	16879.8
	↳Cunningham and Dieke, 1950
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
d ³Π_u 3pπ	112729.8 14	1678.22 15	32.94 16	0.24	15.200 15	0.5520		[0.0049]		1.0494	d → a R	16666.0
d ³Π_u 3pπ	↳Dieke, 1935
e ³Σ_u⁺ 3pσ	107774.0	1556.64	34.51 17	0.287	13.856	0.451		[0.004]		1.0991	e → a R	11649.1
e ³Σ_u⁺ 3pσ	↳Dieke, 1935, 2
a ³Σ_g⁺ 2sσ	95958.0₈ 18	1885.84	35.96 18	0.34	17.109	0.606		[0.0055]		0.9891	a → b 19
											(a-X)	95348.1₈ 20
	↳Dieke, 1935
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
c ³Π_u 2pπ	[96731.₈]				[15.305] 21			[0.0051₄] 21		[1.0458]	c-X 22	95185.₃ 23
c ³Π_u 2pπ	↳Cunningham and Dieke, 1950
b ³Σ_u⁺ 2pσ	Lower state of continuous spectrum of D₂ (a → b).
Rydberg	Ionization continua joining on to Rydberg series. 24
Rydberg	v'=0 Rydberg series of rotational levels observed in low temperature absorption from X ¹Σ_g⁺ (v=0) and converging to:
Rydberg 25											R(0) lines (ortho-D₂)
Rydberg 25	↳Takezawa and Tanaka, 1975
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
Rydberg 26											Q(1) lines (para-D₂)
Rydberg 26	↳Takezawa and Tanaka, 1975
Rydberg 27											R(0) lines (ortho-D₂)
Rydberg 27	↳Takezawa and Tanaka, 1975
B bar ¹Σ_u⁺	see ¹H₂
B bar ¹Σ_u⁺	↳Dabrowski and Herzberg, 1974; Chupka, Dehmer, et al., 1975; Kolos, 1976
D" ¹Π_u 5pπ	121227.5 28	1648.6₈ 28	33.63₈ 28 29	0.3034	15.13₃ 30 31	0.652₁ 30	0.0132₉	[0.0070₄] 30	0.01329	1.051₇	D" ← X R	120497.0 28
D" ¹Π_u 5pπ	↳Monfils, 1965; Monfils, 1968; Takezawa and Tanaka, 1975
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
D' ¹Π_u 4pπ	118887.9 28	1653.1₅ 28	33.35 28 32	0.226	15.04₁ 33 31	0.550₈ 33	0.0050₃	[0.0032₃] 33		1.055₀	D' ← X R	118159.7 28
D' ¹Π_u 4pπ	↳Monfils, 1965; Monfils, 1968; Takezawa and Tanaka, 1975
B" ¹Σ_u⁺ 4pσ	117970.7	1563.0₂	35.41₆ 34	0.0843	13.68₅ 31	0.384₂ 35		0.0002₄		1.106₀	B" ← X R	117196.9
B" ¹Σ_u⁺ 4pσ	↳Monfils, 1965; Monfils, 1968; Takezawa and Tanaka, 1975
M ¹Σ_g⁺	[114504.₅] 36				[4.0]					[2.0₆]	M → B R	22324.2
M ¹Σ_g⁺	↳Dieke and Lewis, 1937
D ¹Π_u 3pπ	113914.0	1667.60	33.34₃ 37		15.1₁ 38 31	0.54 39		0.005 39	-0.002	1.05₃	D ← X R	113193.0 40
D ¹Π_u 3pπ	↳Monfils, 1965; Monfils, 1968
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
I ¹Π_g 3dπ	113081.5	1600.14	39.42		14.739 41 42	0.526 41		[0.0025] 41		1.0657	I → B V	21691.4 43
I ¹Π_g 3dπ	↳Dieke and Lewis, 1937
G ¹Σ_g⁺ 3dσ	(112893)	[1440.8]			44 45						G → B R	21433.2
G ¹Σ_g⁺ 3dσ	↳Dieke and Lewis, 1937
K (¹Σ_g⁺)	(112610)	[1660]			[6.6]					[1.5₉]	K → B	(21260) 46
K (¹Σ_g⁺)	↳Dieke and Lewis, 1937
B' ¹Σ_u⁺ 3pσ	111642.₂ 47	1451.98	45.679 48	2.096	13.60₅ 31	0.920 49		[0.0041₅] 50		1.109₂	B' ← X R	110815.65
B' ¹Σ_u⁺ 3pσ	↳Monfils, 1965; Monfils, 1968; missing citation
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
F ¹Σ_g⁺ 2pσ²	(100931.2) 51	[859.1] 52			53					53	F → B R
F ¹Σ_g⁺ 2pσ²	↳Dieke and Cunningham, 1965
E ¹Σ_g⁺ 2sσ	100128.1	1784.42	48.10₅		16.369₆	0.6764		[0.0054]		1.0112₄	E → N V	8827.99
E ¹Σ_g⁺ 2sσ	↳Dieke and Cunningham, 1965
C ¹Π_u 2pπ	100097.2 54	1729.92	34.917 55	0.2612	15.673₁ 56	0.5679 57		0.00532 58		1.0334₆	CX ↔ 59 R	99409.18 60
C ¹Π_u 2pπ	↳missing citation; missing citation
B ¹Σ_u⁺ 2pσ	91697.2 54	963.08	11.038 61		10.068₀ 56	0.4198 62		0.0040₃ 63		1.2894₄	B ↔ X 64 65 R	90633.79
B ¹Σ_u⁺ 2pσ	↳missing citation; missing citation; missing citation
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
X ¹Σ_g⁺ 1sσ²	0	3115.50	61.82 66	0.562	30.443₆ 67	1.0786 68		0.01141 69		0.74152
	↳Brannon, Church, et al., 1968
	Field- and pressure-induced sp. 70
	↳Watanabe and Welsh, 1965; Reddy and Kuo, 1971; Russell, Reddy, et al., 1974
	Raman sp.
	↳Stoicheff, 1957
	Rf magn. Reson. sp. 71
	↳Kolsky, Phipps, et al., 1952; Ramsey, 1956; English and MacAdam, 1970; Code and Ramsey, 1971

Notes

Uncertain.

Fragment

Uncertain.

Λ-type doubling constant q(v=0) = 0.25 cm^-1 Cunningham and Dieke, 1950.

missing note

Strongly affected by l-uncoupling, no constants given by Cunningham and Dieke, 1950; ν₀₀ roughly evaluated from their wave number data. See also H₂ 4 and H₂ 10.

Anti-crossings of r ³Π_g(v=0,N=2) with G ¹Σ_g⁺(v=4,N=2) yielding orbital g factors and hyperfine structure Miller, Freund, et al., 1976).

ω_ez_e = +0.0345.

Λ-type doubling constant q(v=0) = 0.29 cm^-1 Cunningham and Dieke, 1950.

Uncertain.

Anti-crossings between i ³Π_g(v=1,N=1) and I ¹Π_g(v=1,N=1) observed by Jost, Lombardi, et al., 1976.

Refers to Π^-(v=0,N=1); Π⁺(v=0, N=1) is at 5348.9 cm^-1 above e ³Σ_u⁺(v=0,N=0). The rotational levels are very irregular.

Microwave optical magnetic resonance induced by electrons Freund and Miller, 1973 gives the following triplet splittings for v=0, N=1 of para-D₂: Δ ν₁₀ = 0.04301, Δ ν₀₂ = 0.00656, and of ortho-D₂: Δ ν₀₂ = 0.08286, Δ ν₂₁ = 0.00402 cm^-1; similar splittings for v=1...5. Freund and Miller, 1973, 2 derive A_e = -0.02809 cm^-1.

Refers to the ³Π^- component; ³Π⁺ is strongly perturbed. The Λ-type doubling is large and irregular missing citation; for v=0, N=1 it is 0.13 cm^-1 Freund and Miller, 1973, 2. Breaking-off of P and R branches for v'> 4 on account of predissociation Dieke, 1935; see also Freund and Miller, 1973.

missing note

ω_ez_e = -0.04.

T_e takes account of Y₀₀ in both upper (Y'₀₀ = 2.6₇) and lower state.

Lifetime τ(v=0,1) = 12.₅ ns Smith and Chevalier, 1972.

From singlet-triplet anti-crossings Jost, Lombardi, et al., 1976, Miller, Freund, et al., 1976.

From the assignments of Cunningham and Dieke, 1950 in the g-c, i-c, j-c,...bands by evaluating combination differences.

Lifetime τ(v=0) = 1.02 ms Johnson, 1972, refers to the non-predissociating component c ³Π_u^- and corresponds to radiative (magnetic dipole) transitions to b ³Σ_u⁺; See H₂ 49.

From T₀ of a ³Σ_g⁺ and the ν₀₀ values for the transitions e-a, g-e, and g-c.

Cross sections for photoionization into the various vibrational levels of D₂⁺ and the adjoining continuum (dissociative photoionization) observed by Villarejo, 1968, Berkowitz and Spohr, 1973 and calculated by Dunn, 1966, Villarejo, 1968, 2, Itikawa, 1973, Ford, Docken, et al., 1975.

N=2 of D₂⁺: J=1 levels of npπ ¹Π_u⁺ (n=6...9, joining on to C, D, D', D")74; ν = 124833 - R_D2/(n+0.082)².

N=1 of D₂⁺: J=1 levels of npπ ¹Π_u^- (n=6...24, joining on to C, D, D', D")75; ν = 124775.0 - R_D2/(n+0.082)². Similar series with v'=1,2.

N=0 of D₂⁺: J=1 levels of npσ ¹Σ_u⁺ (n=5...25,36..45, joining on to B, B', B")74; ν = 124745.5₅ - R_D2/(n-0.203)². Similar series with v'=1,2.

Average of Π⁺ and Π^-.

v=0-5.

Constants refer to Π^-. For Π⁺ Takezawa and Tanaka, 1975 give B_e= 16.19₈ , α_e= 0.618₈ ; D₀= 0.0078₅.

RKR potential functions Monfils, 1968, 2.

A very small quartic term differs in sign for Π⁺ and Π^- Takezawa and Tanaka, 1975; v=0-7.

Constants refer to Π^-. Π⁺ is perturbed by B" ¹Σ_u+, particularly for v=3 and 7. After deperturbation, and excluding v = 2,4,8, Takezawa and Tanaka, 1975 obtain B_v(Π⁺,v=0-10) = 15.33₆ - 0.496₆(v+1/2) - 0.0048₉(v+1/2)² Takezawa and Tanaka, 1975; D₀(Π⁺) = 0.0075₆ Takezawa and Tanaka, 1975.

ω_ey_e= +0.084₃. ω_ez_e = -0.0136₄; Monfils, 1968 gives slightly different constants. There are strong perturbations which make vibrational constants somewhat ambiguous.

Strong rotational perturbations in v=4, weaker ones in v=3, 5, and 9 caused by D' ¹Π_u⁺ Takezawa and Tanaka, 1975.

v=0(?) only, fragmentary.

ω_ex_e= +0.1698(v+1/2)³ + 0.00296(v+1/2)⁴ - 0.000307(v+1/2)⁵: the vibrational constants refer to the average of Π⁺ and Π^- Monfils, 1968.

Strong predissociation for v≥4, not yet studied in detail but Comes and Schumpe, 1971 observe line widths of 3.5 cm^-1 for J-2, v=4...7 of Π⁺. Comes and Wenning, 1970 observe Ly_α of D in fluorescence as a consequence of predissociation and find a noticeable increase of predissociation when an electric field is applied (field-induced predissociation). Theoretical discussion Fiquet-Fayard and Gallais, 1972.

D_v irregular; the rotational constants refer to Π^-.

Average of Π⁺ and Π^- extrapolated to J=0. The Λ-type doubling is ΛD= 2.1₄ cm^-1; v=0, J=1 with Π⁺ above Π^-.

Effective constants for Π^-, strongly affected by l-uncoupling. See also I ¹Π_g of H₂.

Anti-crossings between i ³Π_g(v=1,N=1) and I ¹Π_g(v=1,N=1) observed by Jost, Lombardi, et al., 1976.

Refers to the J=1 level of ¹Π^-; the J=1 level of ¹Π⁺ lies 18.₇ cm^-1 higher.

Zeeman effect in 0-0 band Dieke, 1954.

Anti-crossings of r ³Π_g(v=0,N=2) with G ¹Σ_g⁺(v=4,N=2) yielding orbital g factors and hyperfine structure Miller, Freund, et al., 1976.

Refers to J'=1.

Takes account of Y₀₀ in both upper and lower state. The Y'₀₀ values for B, C, B' are Y'₀₀(B)= 4.₂ cm^-1,Y'₀₀(C)= 2.₂ cm^-1,(Y'₀₀(B')= 5.₁ cm^-1), respectively, but Y₀₀(B') is uncertain; see comments regarding H₂.

ω_ez_e = -0.294 Dabrowski and Herzberg, 1974, seven-level fit Dabrowski and Herzberg, 1974. Monfils, 1968 gives rather different constants based on a nine-level fit; his ninth level (v=8) disagrees strongly with that of Dabrowski and Herzberg, 1974.

+0.102(v+1/2)² - 0.0134(v+1/2)³, seven-level fit Dabrowski and Herzberg, 1974.

D₁ = 0.0037₁, higher D_v values are irregular.

From the observed ν₆₀ and the energy of v=6 above the (outer) minimum as calculated by Kolos and Wolniewicz, 1969; see H₂.

Calculated ΔG(1/2) value of the outer minimum of the double-minimum state Kolos and Wolniewicz, 1969; see H₂. According to Kolos and Wolniewicz, 1969 the lowest level of the outer minimum is 9190.1 cm^-1 above B ¹Σ_u⁺(v=0), but the v=0...5 levels have not yet been observed. The v=6 level lies just below the potential maximum.

B₆ = 3.5. r₆ =2.2. Vibrational numbering of Kolos and Wolniewicz, 1969. The D₆ value is large and negative. Higher vibrational levels lie above the potential maximum and have larger B_v values (e.g. B₁₂ = 5.688) corresponding to the fact that for these levels the vibrational motion covers both minima of the E,F state. A few rotational levels of v=4 have been observed.

Takes account of Y₀₀ in both upper and lower state.The Y'₀₀ values for B, C, B' are Y'₀₀(B)= 4.₂ cm^-1,Y'₀₀(C)= 2.₂ cm^-1,(Y'₀₀(B')= 5.₁ cm- 1), but Y₀₀(B') is uncertain; see comments regarding H₂. T_e of C ¹Π_u and ν₀₀(C-X) both exclude -BΛ².

ω_ez_e = -0.00946; the zero-point energy (Y₀₀ = 2.₂ included) is 858.4₆ cm^-1. The eight-level fit refers to Π Dabrowski and Herzberg, 1974. All vibrational levels up to v=19 have been observed. The last level lies 50 cm^-1 above the dissociation limit confirming the theoretical prediction Kolos and Wolniewicz, 1965 of a maximum in the potential function.

RKR potential functions Monfils, 1968, 2.

α_v= +0.00419(v+1/2)² - 0.00010₁(v+1/2)³ Dabrowski and Herzberg, 1974, eight-level fit referring to ¹Π_u^- Dabrowski and Herzberg, 1974. Several of the ¹Π_u+ levels are strongly perturbed by B ¹Σ_u+.

-0.000216(v+1/2) + 0.000011(v+1/2)².

Franck-Condon factors from electron energy loss spectra Geiger and Schmoranzer, 1969. Theoretical band oscillator strengths, transition probabilities and photodissociation cross sections Allison and Dalgarno, 1969.

missing note

ω_ex_e= +0.4109(v+1/2)³ - 0.0370(v+1/2)⁴ + 0.00154(v+1/2)⁵, the zero- point energy (Y₀₀ = 4.₂ included) is 483.03 cm^-1; eight-level fit Dabrowski and Herzberg, 1974. All vibrational levels up to v=51 have been observed.

+0.0296(v+1/2)² - 0.0015(v+1/2)³ Dabrowski and Herzberg, 1974; eight-level fit Dabrowski and Herzberg, 1974.

-0.000320(v+1/2) + 0.000013(v+1/2)².

Selective enhancements of v' = 7 and 9 in Ar-D₂ mixtures studied by Takezawa, Innes, et al., 1967. Experimental Franck-Condon factors Geiger and Schmoranzer, 1969, calculated Halmann and Laulicht, 1966. Theoretical band oscillator strengths, transition probabilities, and photodissociation cross sections Allison and Dalgarno, 1969.

Continuous component of B-X (corresponding to the continuum of X ¹Σ_g⁺) observed by Dalgarno, Herzberg, et al., 1970.

ω_ez_e = -0.0228₆; the zero-point energy (Y₀₀ = 4.1₃ included) is 1546.4₉ cm^-1. Data from the Raman measurements of Stoicheff, 1957 and the field-induced spectrum of Brannon, Church, et al., 1968 have been combined with the somewhat less accurate VUV results in the least-squares solution (10-level fit) for the vibrational and rotational constants Bredohl and Herzberg, 1973. All vibrational levels have been observed, the last one, v=21, being only 2.1 cm^-1 below the dissociation limit Bredohl and Herzberg, 1973. Theoretical values for all bound and quasi-bound levels are given by LeRoy, 1971; see also Kolos and Wolniewicz, 1975. For a discussion of the small differences observed-calculated, see Bunker, 1972, Bredohl and Herzberg, 1973, Dabrowski and Herzberg, 1976.

According to Ramsey, 1952 the hyperfine levels F=1 and 2 for v=0,J=1 (para-D₂) are 0.6609E-5 and 0.4669E-5 cm^-1 below the F=0 component.

+0.01265(v+1/2)² - 0.00069(v+1/2)³; see 66. As for H₂ the B_v curve has a slightly negative curvature at low v.

-0.00022₄(v+1/2) - +..., from the data of Stoicheff, 1957, Brannon, Church, et al., 1968, Bredohl and Herzberg, 1973.

1-0 and 2-0 bands.

Nuclear spectrum Kolsky, Phipps, et al., 1952; the rotational spectrum gives the rotational magnetic moment for J=1: 0.44288 μ_N Ramsey, 1956. Code and Ramsey, 1971 determine spin-rotation and quadrupole interaction constants for J=1,2 and derive the quadrupole moment of D. Polarizability anisotropy α parallel - α perp = 0.289₇ Å³ English and MacAdam, 1970.

36748.9 cm^-1, from the dissociation limit (beginning of continuum) in the B'-X system Herzberg, 1970. The same value has been derived by LeRoy and Barwell, 1975 from the last observed levels in the ground state by relations involving the long-range behavior of the potential function. 36748.2 cm^-1 from ab initio calculations Kolos and Wolniewicz, 1975.

From the Rydberg limits of Takezawa and Tanaka, 1975 after correction for pressure shift Herzberg, 1972.

See the remarks in H₂ 52 concerning the corresponding series of H₂. Note, however, that an accurate representation using Fano's quantum defect theory has not yet been attempted for D₂.

This series of levels is obtained Takezawa and Tanaka, 1975 from a Rydberg series of Q(1) lines whose limit is at 124715.2 cm^-1. A similar series of Q(2) lines with a limit at 124654 cm^-1 converges to the N=2 level of D₂+; also observed for v=1 and 2. These series, unlike J=1 of npσ, ¹Σ_u⁺ and npπ, ¹Π_u⁺, are essentially unperturbed.

Franck-Condon factors from electron energy loss spectra Geiger and Schmoranzer, 1969.

Excludes -BΛ².

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, Notes

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Kolos and Wolniewicz, 1965
Kolos, W.; Wolniewicz, L., Potential-energy curves for the X¹Σ_g⁺, b³Σ_u⁺, and C¹Π_u states of the hydrogen molecule, J. Chem. Phys., 1965, 43, 2429. [all data]

Geiger and Schmoranzer, 1969
Geiger, J.; Schmoranzer, H., Electronic and vibrational transition probabilities of isotopic hydrogen molecules H₂, HD, and D₂ based on electron energy loss spectra, J. Mol. Spectrosc., 1969, 32, 39. [all data]

Allison and Dalgarno, 1969
Allison, A.C.; Dalgarno, A., Photodissociation of vibrationally excited H₂, HD, and D₂ by absorption into the continua of the Lyman and Werner systems, At. Data, 1969, 1, 91. [all data]

Takezawa, Innes, et al., 1967
Takezawa, S.; Innes, F.R.; Tanaka, Y., Selective enhancement in hydrogenlike molecules with the rare gases. II. HD and D₂ with Ar and Kr, J. Chem. Phys., 1967, 46, 4555. [all data]

Halmann and Laulicht, 1966
Halmann, M.; Laulicht, I., Isotope effects on Franck-Condon factors. V. Electronic transitions of isotopic O₂, N₂, C₂, and H₂ molecules, J. Chem. Phys., 1966, 44, 2398. [all data]

Dalgarno, Herzberg, et al., 1970
Dalgarno, A.; Herzberg, G.; Stephens, T.L., A new continuous emission spectrum of the hydrogen molecule, Astrophys. J., 1970, 162, 49. [all data]

Bredohl and Herzberg, 1973
Bredohl, H.; Herzberg, G., The Lyman and Werner bands of deuterium, Can. J. Phys., 1973, 51, 867. [all data]

LeRoy, 1971
LeRoy, R.J., Eigenvalues and certain expectation values for all bound and quasibound levels of ground-state (X¹Σ_g⁺)H₂, HD, and D₂, J. Chem. Phys., 1971, 54, 5433. [all data]

Kolos and Wolniewicz, 1975
Kolos, W.; Wolniewicz, L., Improved potential energy curve and vibrational energies for the electronic ground state of the hydrogen molecule, J. Mol. Spectrosc., 1975, 54, 303. [all data]

Bunker, 1972
Bunker, P.R., On the breakdown of the Born-Oppenheimer approximation for a diatomic molecule, J. Mol. Spectrosc., 1972, 5, 478. [all data]

Dabrowski and Herzberg, 1976
Dabrowski, I.; Herzberg, G., The absorption and emission spectra of HD in the vacuum ultraviolet, Can. J. Phys., 1976, 54, 525. [all data]

Ramsey, 1952
Ramsey, N.F., Theory of molecular hydrogen and deuterium in magnetic fields, Phys. Rev., 1952, 85, 60. [all data]

Herzberg, 1970
Herzberg, G., The dissociation energy of the hydrogen molecule, J.Mol. Spectry., 1970, 33, 147. [all data]

LeRoy and Barwell, 1975
LeRoy, R.J.; Barwell, M.G., Ground state D₂ dissociation energy from the near-dissociation behavior of rotational level spacings, Can. J. Phys., 1975, 53, 1983. [all data]

Herzberg, 1972
Herzberg, G., Spectroscopic studies of molecular structure, Science, 1972, 177, 123. [all data]

Notes

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Symbols used in this document:

AE	Appearance energy
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
T	Temperature
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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