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

Phase change data

Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References, Notes

Data compiled by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director

Quantity	Value	Units	Method	Reference	Comment
T_triple	18.73	K	N/A	McConville and Pavese, 1988	Uncertainty assigned by TRC = 0.0005 K; for normal D2 Temp. on IPTS-678, reproducible to 0.0002 K
T_triple	18.69	K	N/A	McConville and Pavese, 1988	Uncertainty assigned by TRC = 0.0005 K; for equilibrium D2 Temp. on IPTS-678, reproducible to 0.0002 K
T_triple	18.65	K	N/A	Clusius and Weigand, 1940	Uncertainty assigned by TRC = 0.2 K; see property X for dP/dT for c-l equil.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Phase change 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, Phase change data, Constants of diatomic molecules, Notes

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Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

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Clusius, K.; Weigand, K., Melting Curves of the Gases A, Kr, Xe, CH4, CH3D, CD4, C2H4, C2H6, COS, and PH3 to 200 Atmospheres Pressure. The Chane of Volume on Melting, Z. Phys. Chem., Abt. B, 1940, 46, 1-37. [all data]

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Dieke, G.H., The triplet 3p complex of the hydrogen molecule, Phys. Rev., 1935, 48, 610. [all data]

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Takezawa, S.; Tanaka, Y., The absorption spectrum of D₂ in the vacuum-uv region, Rydberg bands, no_σ¹Σ_u⁺←X¹Σ_g⁺ and np_π¹π←X¹Σ_g⁺ with n=4-6, and the ionization energy, J. Mol. Spectrosc., 1975, 54, 379. [all data]

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Kolos, W., Ab initio potential energy curves and vibrational levels for the B", B«macron», and B'¹Σ_u+ states of the hydrogen molecule, J. Mol. Spectrosc., 1976, 62, 429. [all data]

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Dieke, G.H.; Cunningham, S.P., Bands of D₂ and T₂ originating from the lowest excited ¹Σ_g states (1sσ)(2sσ)¹Σ_g and (2pσ)²¹Σ_g, J. Mol. Spectrosc., 1965, 18, 288. [all data]

Brannon, Church, et al., 1968
Brannon, P.J.; Church, C.H.; Peters, C.W., Electric field induced spectra of molecular hydrogen, deuterium and deuterium hydride, J. Mol. Spectrosc., 1968, 27, 44. [all data]

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Watanabe, A.; Welsh, H.L., Pressure-induced infrared absorption of gaseous hydrogen and deuterium at low temperatures, Can. J. Phys., 1965, 43, 818. [all data]

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Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Constants of diatomic molecules, References

Symbols used in this document:

S°_{gas,1 bar} Entropy of gas at standard conditions (1 bar)

T_triple Triple point temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
T_triple	Triple point temperature