silicon nitride

Formula: NSi
Molecular weight: 42.0922
IUPAC Standard InChI: InChI=1S/NSi/c1-2
IUPAC Standard InChIKey: NCLWWTWAYQTPBU-UHFFFAOYSA-N
CAS Registry Number: 12033-60-2
Chemical structure:
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Gas phase thermochemistry data

Go To: Top, Constants of diatomic molecules, References, Notes

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	372.38	kJ/mol	Review	Chase, 1998	Data last reviewed in March, 1967
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	216.81	J/mol*K	Review	Chase, 1998	Data last reviewed in March, 1967

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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Temperature (K)	298. to 1400.	1400. to 6000.
A	22.67703	22.14503
B	29.92075	15.73858
C	-23.71090	-3.581759
D	7.322711	0.258812
E	0.041574	0.296314
F	364.6197	367.8121
G	236.5554	243.3854
H	372.3764	372.3764
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in March, 1967	Data last reviewed in March, 1967

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, References, Notes

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

Data collected through September, 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 ²⁸Si¹⁴N
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
The emitter of the woods band at 26017 cm^-1 Woods, 1943 has been shown Singh, Bredohl, et al., 1973 to be SiO⁺ and not SiN as suggested by Dunn, Rao, et al., 1969.
L ²Π_i	a+(32661) 1	[718] 2 H			[0.549] 2					[1.81₄] 2	L → A R	32491 2 H
	↳Bredohl, Dubois, et al., 1976
												32508 2 H
D ²Π_i	a+27865.6 3	699.3₃ Z	3.48		0.5238 4	0.0041		1.0E-6		1.857₁	D → A R	27693.8 Z
D ²Π_i	↳Mulliken, 1925; Schofield and Broida, 1965; Linton, 1975; missing citation
K ²Σ	a+25718.₂	1142 2 Z	11.5		0.677₅ 2	0.005				1.633 2	K → A V	25765.₇ 2 Z
K ²Σ	↳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
B ²Σ⁺	24299.2₁	1031.03 Z	16.85 5	0.15	0.7238 6 7 8	0.01048		1.5E-6		1.579₈	B ↔ X 9 R	24236.4₇ Z
B ²Σ⁺	↳Mulliken, 1925; missing citation; Thrush, 1960; Dunn and Dunn, 1972; Bredohl, Dubois, et al., 1976
A ²Π_i	a 10 11	1044.4₁ Z	6.20	-0.011	0.67516	0.00538		1.10E-6		1.6357₀
X ²Σ⁺	0	1151.3₆ Z	6.47	-0.007	0.7311 12 13 8	0.00565		1.2E-6		1.571₉

Notes

A ~ -72.

Vibrational numbering unknown; the lowest observed level is arbitrarily assumed to have v=0.

The observed spin-orbit coupling constants vary from A₃ = -60.42 to A₇ = -63.49 Bredohl, Dubois, et al., 1976.

Perturbations in v=3 by a Σ state Linton, 1975, Bredohl, Dubois, et al., 1976.

ω_ez_e = -0.011.

Singh, Bredohl, et al., 1973 give the spin splitting constant γ₀ = +0.0020 but Bredohl, Dubois, et al., 1976 change this to - 0.0034.

Numerous perturbations; for a summary see Bredohl, Dubois, et al., 1976.

Potential curves Singh and Rai, 1966, see also Bredohl, Dubois, et al., 1976.

missing note

Bredohl, Dubois, et al., 1976 estimate a ~ 8000.

The observed spin-orbit coupling constants [A₁...A₅ Bredohl, Dubois, et al., 1976] are approximately given by A_v = -89.54 + 0.27(v+1/2).

Singh, Bredohl, et al., 1973 give the spin splitting constant γ₀ = 0.0153 [see also Dunn, Rao, et al., 1969, Dunn and Dunn, 1972] but Bredohl, Dubois, et al., 1976 change this to -0.0172.

A small perturbation in v=8 probably arises from interaction with A ²Π Bredohl, Dubois, et al., 1976.

The 0-0 sequence was wrongly attributed to Si0⁺ by Nagaraj and Verma, 1968, see the correction by Dunn, Rao, et al., 1969. Measured relative intensities, Franck-Condon factors, r dependence of the transition moment Stevens and Ferguson, 1963, Gohel and Shah, 1975.

References

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

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

Woods, 1943
Woods, L.H., On the silicon oxide bands, Phys. Rev., 1943, 63, 426. [all data]

Singh, Bredohl, et al., 1973
Singh, M.; Bredohl, H.; Remy, Fr.; Dubois, I., The spectrum of SiO⁺ and SiN, J. Phys. B:, 1973, 6, 2656. [all data]

Dunn, Rao, et al., 1969
Dunn, T.M.; Rao, K.M.; Nagaraj, S.; Verma, R.D., New spectrum of the SiO⁺ molecule -- a correction, Can. J. Phys., 1969, 47, 2128. [all data]

Bredohl, Dubois, et al., 1976
Bredohl, H.; Dubois, I.; Houbrechts, Y.; Singh, M., The emission spectrum of SiN, Can. J. Phys., 1976, 54, 680-688. [all data]

Mulliken, 1925
Mulliken, R.S., The isotope effect in band spectra, IV: the spectrum of silicon nitride, Phys. Rev., 1925, 26, 319-338. [all data]

Schofield and Broida, 1965
Schofield, K.; Broida, H.P., Chemiluminescent emission from the reactions of volatile silicon compounds and active nitrogen, Photochem. Photobiol., 1965, 4, 989-1002. [all data]

Linton, 1975
Linton, C., Rotational analysis of some "Mulliken" (D²Π - A²Π) bands of the SiN molecule, J. Mol. Spectrosc., 1975, 55, 108-119. [all data]

Thrush, 1960
Thrush, B.A., Absorption spectra of diatomic radicals containing boron or silicon, Nature (London), 1960, 186, 1044. [all data]

Dunn and Dunn, 1972
Dunn, E.M.; Dunn, T.M., Violet electronic emission of SiN, Can. J. Phys., 1972, 50, 860-861. [all data]

Singh and Rai, 1966
Singh, R.B.; Rai, D.K., Potential curves for some diatomic molecules: P₂, PN, SiN, NBr, BaO, BeF, SiF & SnF, Indian J. Pure Appl. Phys., 1966, 4, 102. [all data]

Nagaraj and Verma, 1968
Nagaraj, S.; Verma, R.D., New spectrum of the SiO⁺ molecule, Can. J. Phys., 1968, 46, 1597. [all data]

Stevens and Ferguson, 1963
Stevens, A.E.; Ferguson, H.I.S., Photoelectric intensity measurements upon bands of the SiN (B²Σ⁺-X²Σ⁾ spectrum, Can. J. Phys., 1963, 41, 240-245. [all data]

Gohel and Shah, 1975
Gohel, V.B.; Shah, N.P., Realistic FC factors, r - centroids & related integrals for B-X band system of SiN, Indian J. Pure Appl. Phys., 1975, 13, 3, 162-165. [all data]

Notes

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

Symbols used in this document:

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

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
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)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions