Imidogen-d

Formula: DN
Molecular weight: 16.0208
IUPAC Standard InChI: InChI=1S/HN/h1H/i1D
IUPAC Standard InChIKey: PDCKRJPYJMCOFO-MICDWDOJSA-N
CAS Registry Number: 15123-00-9
Chemical structure:
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Isotopologues:
- Imidogen
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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 March, 1977

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 ¹⁴ND
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 ¹Σ⁺	83168	1953.7 Z	38.2		7.693	0.257 1	.0033	[4.81E-4] 1		1.1156	d → c V	39484.22 Z
	↳missing citation; Graham and Lew, 1978
											d → b R	61721.5 (Z)
	↳Whittaker, 1969
c ¹Π	43786	1756.5 Z	50.9₅	-10.3₇	7.833 2 3	0.379 4	-0.047 4	[6.07E-4] 5		1.105₅	c → b R	22237.3₁ Z
	↳missing citation
											c ↔ a 6 R	30849.0₆ Z
	↳Dieke and Blue, 1934; Florent and Leach, 1952; 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
A ³Π_i	29820 7	2361 8	53 8		[8.7575] 9	0.282₉ 10	-0.003₃	[5.08₇E-4] 9		1.0372	A ↔ X 11	29798.7₅ Z
A ³Π_i	↳missing citation; Kopp, Kronekvist, et al., 1965; Shimauchi, 1966; Shimauchi, 1967; missing citation
b ¹Σ⁺	21198	[2371.8₁] Z	38.₈ 12		8.947₂	0.238₃		4.6₄E-4		1.0344	b → X 11	21225 Z
b ¹Σ⁺	↳Gilles, Masanet, et al., 1974
a ¹Δ	(12596)	[2356.1₇] Z	(36) 13		8.954₂	0.242₇		[4.83₈E-4] 14		1.0340	(a-X)	12613 15
X ³Σ^-	0	2398 8	42 8		[8.7913] 16	0.2531 17		[4.904E-4] 16		1.0361₂ 18
X ³Σ^-	↳Wayne and Radford, 1976

Notes

γ_e=+0.0033 (v=0,1,2), B₃ = 6.864; D_1,2,3(E-4 cm^-1)= 4.50, 4.51, 12 Graham and Lew, 1978; H₀= +2.49E-8 Graham and Lew, 1978.

Λ-type doubling Δ v_ef(v=0) = +0.00436J(J+1) Whittaker, 1967, Graham and Lew, 1978, and increasing with v Whittaker, 1967, Graham and Lew, 1978.

Predissociation by rotation in v=0... 3 above J=30, 25, 18, 5, respectively Graham and Lew, 1978.

γ_e=-0.047 (v2); B₃ =5.80₃ Graham and Lew, 1978.

D_1,2,3(E-4 cm^-1)= 6.49, 8.06, 27; H_0,1,2(E-8 cm^-1)= -4.0, -13.2, -38.5.

Observed in absorption by Bollmark, Kopp, et al., 1970 in the flash photolysis of DN₃.

A₀ = -34.58; from Veseth, 1972 who gives additional multiplet splitting constants. See also Kovacs and Korwar, 1970.

Calculated from the constants for NH. The origins of the A ↔ X 1-1 and 2-2 bands are at 29738.4₂ and 29658.1₉ cm^-1 .

"True" constants calculated by Veseth, 1972 from the data of Bollmark, Kopp, et al., 1970, H₀ = +1.57E-8. The Λ-type doubling parameters were also evaluated by Veseth, 1972. B₀(effective) = 8.7610 cm^-1 Shimauchi, 1966; for effective D_v, H_v values (v=0,1,2) see Shimauchi, 1966, Shimauchi, 1967.

α_e and γ_e refer to the effective rotational constants of Shimauchi, 1966, Shimauchi, 1967.

Undegraded 0-0 band.

Average of two values obtained a) from ω_ex_e of NH and b) from bandhead measurements and calculated head-origin separations in the d→b system.

From a comparison with ΔG(1/2) of NH.

D₁ = 4.71E-4, H₀ = +2.09E-8.

v₀₀(b-x) + v₀₀(c-b) - v₀₀(c-a).

"True" B₀ and D₀ from Veseth, 1972, H₀ = +l.82E-8; multiplet splitting parameters λ₀ ~ +0.89₅, γ₀ = -0.0061. The evaluation of these constants Veseth, 1972 takes fully into account the ³Π ~ ³Σ- interaction and thus gives results that differ considerably from the effective constants Kopp, Kronekvist, et al., 1965, Shimauchi, 1966, Bollmark, Kopp, et al., 1970. The latter are in good agreement with the more precise constants from the laser-magnetic-resonance spectra Wayne and Radford, 1976: B₀ = 8.7815, λ₀ = +0.9184, γ₀ = -0.0294. Effective D_v, H_v values in Shimauchi, 1966, Shimauchi, 1967. From the effective B_v values Kopp, Kronekvist, et al., 1965, Shimauchi, 1966, Shimauchi, 1967.

missing note

Rotation sp. 20

From the limiting curve of dissociation in c ¹Π Graham and Lew, 1978; see 3. For NH ΔG(3/2) = 1694.0₈. The theoretical calculations of missing citation predict a potential maximum resulting from the avoided crossing of the two ¹Π states arising from N(²D)+H(²S) and N(²P)+H(²S).

Laser magnetic resonance; hyperfine structure constants.

References

Go To: Top, Constants of diatomic molecules, Notes

Graham and Lew, 1978
Graham, W.R.M.; Lew, H., Spectra of the d¹Σ⁺-c¹Π and d¹Σ⁺-b¹Σ⁺ systems and dissociation energy of NH and ND, Can. J. Phys., 1978, 56, 85. [all data]

Whittaker, 1969
Whittaker, F.L., Observation of the d¹Σ⁺ -b¹Σ⁺ system of NH and ND in the vacuum ultraviolet, Can. J. Phys., 1969, 47, 1291. [all data]

Dieke and Blue, 1934
Dieke, G.H.; Blue, R.W., A¹Π → ¹Δ band of NH and the corresponding ND band, Phys. Rev., 1934, 45, 395. [all data]

Florent and Leach, 1952
Florent, R.; Leach, S., Contribution a l'etude du spectre d'emission de l'ammoniac et de l'ammoniac lourd: la transition ¹Π→¹Δ des radicaux NH et ND, J. Phys. Radium, 1952, 13, 377. [all data]

Kopp, Kronekvist, et al., 1965
Kopp, I.; Kronekvist, M.; Aslund, N., On the triplet bands of ND, Ark. Fys., 1965, 30, 9. [all data]

Shimauchi, 1966
Shimauchi, M., Rotational isotope effect in the (A³Π_i - X³Σ^-) system of NH and ND, Sci. Light (Tokyo), 1966, 15, 161. [all data]

Shimauchi, 1967
Shimauchi, M., Rotational analysis of the (2,2) band of the (A³Π_i - X³Σ^-) system of ND, Sci. Light (Tokyo), 1967, 16, 185. [all data]

Gilles, Masanet, et al., 1974
Gilles, A.; Masanet, J.; Vermeil, C., Direct determination of the NH b¹Σ⁺ → X³Σ^- energy difference, Chem. Phys. Lett., 1974, 25, 346. [all data]

Wayne and Radford, 1976
Wayne, F.D.; Radford, H.E., The laser magnetic resonance spectra of imine (NH) and its isotopes, Mol. Phys., 1976, 32, 1407. [all data]

Whittaker, 1967
Whittaker, F.L., The Δv=0 sequence in the d¹Σ⁺ - c¹Π system of NH and ND, Proc. Phys. Soc. London, 1967, 90, 535. [all data]

Bollmark, Kopp, et al., 1970
Bollmark, P.; Kopp, I.; Rydh, B., Rotational analysis of the ND A ³Π_i-X³Σ^- (0,0) band, J. Mol. Spectrosc., 1970, 34, 487. [all data]

Veseth, 1972
Veseth, I., Fine structure of ³Π and ³Σ^- states in diatomic molecules, J. Phys. B:, 1972, 5, 229. [all data]

Kovacs and Korwar, 1970
Kovacs, I.; Korwar, V.M., On the anomalous multiplet splitting of the triplet terms of the ND molecule, Acta Phys. Acad. Sci. Hung., 1970, 29, 85. [all data]

Notes

Go To: Top, Constants of diatomic molecules, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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