CD

Formula: CD
Molecular weight: 14.0248
IUPAC Standard InChI: InChI=1S/CH/h1H/i1D
IUPAC Standard InChIKey: VRLIPUYDFBXWCH-MICDWDOJSA-N
CAS Registry Number: 13776-70-0
Chemical structure:
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Isotopologues:
- Methylidyne
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Constants of diatomic molecules

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

Data collected through August, 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 ¹²CD
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
G 1											G ← X	72955
G 1	↳missing citation
F ²Σ⁺	[65605]				[6.86] 2					[1.194]	F ← X R	64563.9 3 Z
F ²Σ⁺	↳missing citation
D ²Π_i	59038 4	(2025)			[7.425]			[0.00040]		[1.1474]	D ← B V	33212.0 3 Z
D ²Π_i	↳missing citation
C ²Σ⁺	[31818.1] 5	2081.3 Z	66.79 6	5.364	7.879 5 7	0.283 8		[0.00045] 9		[1.1138]	C ↔ X 7 10 V_R	31801.3 3 Z
C ²Σ⁺	↳Gero, 1941; Herzberg and Johns, 1969
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
B ²Σ^-	26043	1652.5 11 Z	123.8		7.104 7	0.341	-0.095	[0.000636] 12		1.173₀	B ↔ X 7 10 R	25796.9 3 Z
B ²Σ^-	↳Shidel, 1936; Gero, 1941; Herzberg and Johns, 1969
A ²Δ	23184.4	2203.3 Z	78.50		8.032 8 9	0.260		[0.00045] 13		1.1032	A ↔ X 10 V	23225.1 3 Z
A ²Δ	↳Gero, 1941
X ²Π_r	0 14	2099.7₅ Z	34.02		7.806 15	0.208		[0.00042] 16		[1.1190]

Notes

3d complex consisting of ²Σ, ²Π, ²Δ.

Heterogeneous predissociation.

The band origins refer to the zero points of the Hill-Van Vleck formulae for the ground and excited (Λ ≠ 0) states. See also missing citation.

A= -27.7.

Spin-splitting constant γ₀= +0.06 Herzberg and Johns, 1969.

ω_ez_e = -1.15; these two constants are derived under the assumption that ΔG of X ²Π is linear in v+1/2.

Lifetime and predissociation see Hesser and Lutz, 1968, Herzberg and Johns, 1969, Hesser and Lutz, 1970. For B ²Σ^-, v=0, breaking off occurs above N'=24, for v=1 above N'=16. For C ²Σ⁺ the predissociation is much weaker for CD than for CH; see note n of CH.

α_v= +0.0075(v+1/2)² - 0.005(v+1/2)³.

D₁(E-4 cm^-1)= 4.9, D₂(E-4 cm^-1)= 5.2, D₃(E-4 cm^-1)= 6.3, D₄(E-4 cm^-1)= 9.

Franck-Condon factors Halmann and Laulicht, 1966, Liszt and Smith, 1972.

The B state is too shallow for these constants to have much physical meaning.

D₁ = 7.2E-4, D₂ = 13.9E-4.

D₁ = 4.7E-4.

A = +27.95.

Λ-type doubling, Δν ~ 0.009N(N+1) for higher N values. The splitting for J= 1/2 is predicted Hammersley and Richards, 1974 to be 1241 MHz.

missing note

From the predissociation in B ²Σ^- of CD. The revised value of D₀⁰(CH) would imply D₀⁰C(CD) = 3.51₂ eV.

From I.P. (CH).

References

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Gero, 1941
Gero, L., Das bandenspektrum des CD-molekuls, Z. Phys., 1941, 117, 709. [all data]

Herzberg and Johns, 1969
Herzberg, G.; Johns, J.W.C., New spectra of the CH molecule, Astrophys. J., 1969, 158, 399. [all data]

Shidel, 1936
Shidel, T., 4. The band spectra of carbon deuteride, Jpn. J. Phys., 1936, 11, 23. [all data]

Hesser and Lutz, 1968
Hesser, J.E.; Lutz, B.L., Direct measurements of predissociation probabilities in CH and CD molecules, Phys. Rev. Lett., 1968, 20, 363. [all data]

Hesser and Lutz, 1970
Hesser, J.E.; Lutz, B.L., Probabilities for radiation and predissociation. II. The excited states of CH, CD, and CH⁺, and some astrophysical implications, Astrophys. J., 1970, 159, 703. [all data]

Halmann and Laulicht, 1966
Halmann, M.; Laulicht, I., Isotope effects on vibrational transition probabilities. IV. Electronic transitions of isotopic C₂, CO, CN, H₂, and CH molecules, Astrophys. J. Suppl. Ser., 1966, 12, 307. [all data]

Liszt and Smith, 1972
Liszt, H.S.; Smith, W.H., RKR Franck-Condon factors for blue and ultraviolet transitions of some molecules of astrophysical interest and some comments on the interstellar abundance of CH, CH⁺, and SiH, J. Quant. Spectrosc. Radiat. Transfer, 1972, 12, 947. [all data]

Hammersley and Richards, 1974
Hammersley, R.E.; Richards, W.G., Λ-type doubling in the CD molecule, Astrophys. J., 1974, 194, 61. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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