Nickel hydride (NiH)

Formula: HNi
Molecular weight: 59.7013
CAS Registry Number: 14332-32-2
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Reaction thermochemistry data

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Individual Reactions

Ni^- + = HNi

By formula: Ni^- + H⁺ = HNi

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1452. ± 7.9	kJ/mol	D-EA	Scheer, Brodie, et al., 1998	gas phase

Gas phase ion energetics data

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Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.4810 ± 0.0070	LPES	Miller, Feigerle, et al., 1987	B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.50 ± 0.10	END/DER	Kickel and Armentrout, 1995	LL
8.40 ± 0.12	END/DER	Armentrout and Kicket, 1995	LL
≤9.0	DER	Lias, Bartmess, et al., 1988	LL

De-protonation reactions

Ni^- + = HNi

By formula: Ni^- + H⁺ = HNi

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1452. ± 7.9	kJ/mol	D-EA	Scheer, Brodie, et al., 1998	gas phase; B

Constants of diatomic molecules

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

Data collected through April, 1975

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 ⁽⁵⁸⁾NiH
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
Diffuse R shaded head in absorption at 34073 cm^-1
↳Smith, 1973
C₂ ²Δ_3/2	1				[6.31₁] 2 3			[7.6E-4]		[1.642]	C₂ ← X₂ R	23100.80 4 Z
	↳Andersen, Lagerqvist, et al., 1963; Aslund, Neuhaus, et al., 1965
											C₂ ← X₁ R	24081.2₃ 4 Z
	↳Andersen, Lagerqvist, et al., 1963; Aslund, Neuhaus, et al., 1965
C₁ ²Δ_5/2					[6.156] 2 5			[6.1E-4]		[1.662₇]	C₁ ↔ X₁ R	23760.7 4 Z
C₁ ²Δ_5/2	↳missing citation; Andersen, Lagerqvist, et al., 1963; Aslund, Neuhaus, et al., 1965
R shaded absorption bands with heads at 19681 and 19890 cm^-1. Perturbations.
↳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 ²Δ_5/2	16193	1570.9 Z	34.55 6		7						B ↔ X₁ R	15977.3 4 Z
B ²Δ_5/2	↳missing citation; Heimer, 1937; Heimer, 1937, 2; Smith, 1973
A ²Δ_5/2					[6.283] 8			[4.7₅E-4]		[1.645₈]	A ↔ X₁ R	15520.1 4 Z
A ²Δ_5/2	↳missing citation; Heimer, 1937; Heimer, 1937, 2; Smith, 1973
X₂ ²Δ_3/2	(980)				[7.781] 2			[5.9E-4]		[1.4789]
X₁ ²Δ_5/2	0 9	[1926.6] Z	(38) 10		[7.700] 2	0.23₁ 11		[4.81E-4] 11		1.475₆

Notes

A₀ = -160.2 +...

For Λ-type doubling see Aslund, Neuhaus, et al., 1965.

Lines with J' ≥ ~11 1/2 are diffuse.

These band origins are corrected for J-independent terms not usually taken into account in these tables.

Lines with J' ≥ ~12 are diffuse, both in absorption and in thermal emission.

From v=0, ..., 3 only. See 7.

All observed levels perturbed. Heimer Heimer, 1937, Heimer, 1937, 2 obtained the following B_v values by extrapolation to J=0: v=0, B_v = 5.113 Heimer, 1937, Heimer, 1937, 2 (increasing with J), v=1, B_v = 5.350 Heimer, 1937, Heimer, 1937, 2 (increasing with J), v=2, B_v = 5.480 Heimer, 1937, Heimer, 1937, 2 (increasing with J), v=3, B_v = 5.900 Heimer, 1937, Heimer, 1937, 2 (decreasing with increasing J). A reanalysis of the red band systems of NiH is considered necessary by Aslund, Neuhaus, et al., 1965.

Λ-type doubling increases rapidly above J=9 1/2. See Heimer, 1937.

A₀ = -490.2 +...

From isotope relations.

D₁= 7.8E-4. Heimer Heimer, 1937, Heimer, 1937, 2 finds α_e= 0.248, D₁= 5.1E-4, but his interpretation of a perturbation in the 0-1 band of C₁-X₁ is questioned by Aslund, Neuhaus, et al., 1965.

From the predissociation in C₁.

It is not certain that the level assigned as v=1 (B₁ = 3.410, D₁ = 3.6E-4) belongs to the same electronic state.

Lines of the 1-0 band with J ≥ 9 1/2 are broad.

D₁ = 2.0E-4.

All observed levels perturbed. Extrapolation to J=0 gives B₀ = 2.930, B₁ = 2.710, B₂ = 2.463.

D₁ = 1.4₀E-4.

References

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Scheer, Brodie, et al., 1998
Scheer, M.; Brodie, C.A.; Bilodeau, R.C.; Haugen, H.K., Laser spectroscopic measurements of binding energies and fine-structure splittings of Co-, Ni-, Rh-, and Pd-, Phys. Rev. A, 1998, 58, 3, 2051-2062, https://doi.org/10.1103/PhysRevA.58.2051 . [all data]

Miller, Feigerle, et al., 1987
Miller, A.E.S.; Feigerle, C.S.; Lineberger, W.C., Laser photoelectron spectroscopy of CrH^-, CoH^-, and NiH^-: Periodic trends in the electronic structure of the transition-metal hydrides, J. Chem. Phys., 1987, 86, 1549. [all data]

Kickel and Armentrout, 1995
Kickel, B.L.; Armentrout, P.B., Reactions of Fe⁺, Co⁺, and Ni⁺ with silane. Electronic state effects, comparison to reactions with methane, and M⁺-SiH_x (x = 0-3) bond energies, J. Am. Chem. Soc., 1995, 117, 764. [all data]

Armentrout and Kicket, 1995
Armentrout, P.B.; Kicket, B.L., Reactions of Fe⁺, Co⁺, and Ni⁺ with silane. Electronic state effects, comparison to reactions with methane, and M⁺-SiH_x (x = 0-3) bond energies, J. Am. Chem. Soc., 1995, 117, 764. [all data]

Lias, Bartmess, et al., 1988
Lias, S.G.; Bartmess, J.E.; Liebman, J.F.; Holmes, J.L.; Levin, R.D.; Mallard, W.G., Gas-phase ion and neutral thermochemistry, J. Phys. Chem. Ref. Data, Suppl. 1, 1988, 17, 1-861. [all data]

Smith, 1973
Smith, R.E., Diatomic hydride and deuteride spectra of the second row transition metals, Proc. R. Soc. London A, 1973, 332, 113. [all data]

Andersen, Lagerqvist, et al., 1963
Andersen, E.; Lagerqvist, A.; Neuhaus, H.; Aslund, N., Bands of NiH and NiD in the violet region of the spectrum, Proc. Phys. Soc. London, 1963, 82, 637. [all data]

Aslund, Neuhaus, et al., 1965
Aslund, N.; Neuhaus, H.; Lagerqvist, A.; Andersen, E., Rotational analysis of violet bands of NiH and NiD, Ark. Fys., 1965, 28, 271. [all data]

Heimer, 1937
Heimer, A., Dissertation, Stockholm, 1937, 0. [all data]

Heimer, 1937, 2
Heimer, A., Das rote bandenspektrum des nickelhydrids, Z. Phys., 1937, 105, 56. [all data]

Notes

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Symbols used in this document:

EA Electron affinity

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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EA	Electron affinity
Δ_rH°	Enthalpy of reaction at standard conditions