Thorium monoxide

Formula: OTh
Molecular weight: 248.0375
CAS Registry Number: 12035-93-7
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Gas phase ion energetics data

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Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV)	Method	Reference	Comment
6.1 ± 0.3	EI	Lau, Brittain, et al., 1989	LL
6.1 ± 0.1	EI	Rauh and Ackermann, 1974	LLK
6.1	EI	Neubert and Zmbov, 1974	LLK
≥6.0 ± 0.1	EI	Hildenbrand and Murad, 1974	LLK
6.1 ± 0.15	EI	Ackermann and Rauh, 1973	LLK
8.1 ± 0.1	EI	Il'ina, Rutgaizer, et al., 1967	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
Th⁺	15.9 ± 0.1	O	EI	Hildenbrand and Murad, 1974, 2	LLK
Th⁺	16.	O	EI	Hildenbrand and Murad, 1974	LLK

Constants of diatomic molecules

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

Data collected through June, 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 ²³²Th¹⁶O
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 good reproduction of the arc spectrum from 11400 to 27800 cm^-1 can be found in Gatterer, Junkes, et al., 1957.
										R	24291 H
↳missing citation
K ¹Π	22683.4₈	[795.47] Z	(2.30)		0.318636 1 2	0.00124₄		[2.007E-7]		1.88033	K → X R	22635.65 Z
	↳von Bornstedt and Edvinsson, 1970
	22683.4₈	[795.47] Z	(2.30)		0.318642 3 2	0.00132₅		[2.025E-7]		1.88033	K → X R	22635.65 Z
	↳von Bornstedt and Edvinsson, 1970
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
M ¹Π	21752.2	861.41 Z	5.27		0.325857 1 2	0.001390 4		[2.059E-7] 4		1.8595₃	M → X R	21734.32 Z
	↳missing citation
	21752.2	861.41 Z	5.27		0.325754 3 2	0.001398 5		[2.051E-7] 5		1.8595₃	M → X R	21734.32 Z
	↳missing citation
										R	21407 H
↳missing citation
I ¹Π	19586.29	800.85 Z	1.47		0.330434 1 6	0.00182₅	1.06E-4	2.360E-7	5.5E-9	1.848₆	I → X R	19539.06 Z
	↳missing citation; Wentink and Spindler, 1972
	19586.29	800.85 Z	1.47		0.328921 3 6	0.00190₆	6.3E-5	2.218E-7	-1.5E-9	1.848₆	I → X R	19539.06 Z
	↳missing citation; Wentink and Spindler, 1972
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(⁺)	(18406)	[757.36] 7 Z			[0.321397]	7		[2.042E-7] 7		[1.87224]	F → X R	18337.56 Z
F ¹Σ(⁺)	↳Edvinsson, Selin, et al., 1965
G (¹Δ) 9	18038 8	816	2.4		0.318192 6	0.00127₆		[1.936E-7]		1.88165	G → X R	12693.35 Z
G (¹Δ) 9	↳missing citation; missing citation; Wentink and Spindler, 1972
E ¹Σ(⁺)	16353.60	829.26 Z	2.30		0.323090	0.001303		[1.990E-7]		1.86733	E → X R	16320.37 Z
E ¹Σ(⁺)	↳Edvinsson, Selin, et al., 1965; Wentink and Spindler, 1972
D ¹Π	15974.5₃	[834.22] Z	(2.49)		0.325691 3	0.001357		[1.997E-7]		1.866	D → X R	15946.22 Z
	↳Edvinsson, Selin, et al., 1965; Wentink and Spindler, 1972
	15974.5₃	[834.22] Z	(2.49)		0.321549 1	0.00129₈		[1.850E-7]		1.866	D → X R	15946.22 Z
	↳Edvinsson, Selin, et al., 1965; Wentink and Spindler, 1972
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
↳missing citation
C ¹Π	14520.3₅	[830.33] Z	(2.39)		0.322455 1	0.001281		[1.931E-7]		1.870₄	C → X R	14490.02 Z
	↳Edvinsson, Selin, et al., 1965; Wentink and Spindler, 1972
	14520.3₅	[830.33] Z	(2.39)		0.321617 3	0.00128₇		[1.873E-7]		1.870₄	C → X R	14490.02 Z
	↳Edvinsson, Selin, et al., 1965; Wentink and Spindler, 1972
										V
↳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 (¹Π) 9	11155.57	842.80 Z	2.18		0.324973 1	0.001299		[1.942E-7]		1.863₈	B → X R	11129.14 Z
	↳missing citation; Wentink and Spindler, 1972; Zare, Schmeltekopf, et al., 1973
	11155.57	842.80 Z	2.18		0.32364 3	0.00129		[1.882E-7]		1.863₈	B → X R	11129.14 Z
	↳missing citation; Wentink and Spindler, 1972; Zare, Schmeltekopf, et al., 1973
A (¹Σ⁺) 9	10625.5₄	[841.48] Z	(2.44)		0.323044	0.001294		[1.866E-7]		1.86746	A → X R	10600.82 Z
A (¹Σ⁺) 9	↳missing citation; Wentink and Spindler, 1972
H (¹Φ) 9	5321	(864)	(2.4)		0.326427	0.00125₈		[1.864E-7]		1.85776
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(⁺)	0	895.77 Z	2.39		0.332644	0.001302		[1.833E-7]		1.84032 10
X ¹Σ(⁺)	↳Gabelnick, Reedy, et al., 1974

Notes

e levels.

v=0 and 1 of K are perturbed by v=1 and 2 of M, respectively. The constants given are deperturbed values. An unidentified third state interacts strongly with M von Bornstedt and Edvinsson, 1970.

f levels.

B₂ = 0.32174; D₁ = 2.178E-7, D₂ = 3.02E-7

B₂ = 0.32218; D₁ = 2.026E-7, D₂ = 2.22E-7.

Perturbations in v=0,1,2,... of I by v=2,3,4,... of G, respectively. All constants are deperturbed values.

F ¹Σ is perturbed; B₁ = 0.324261, D₁ = 3.20₅E-7.

From the analysis of perturbations; see 6.

According to Edvinsson, 1971 these states should be identified as H ³Δ₁, A ³Π₀, B ³Π₁, G ³Φ₂.

IR spectrum 13

Thermochemical value (mass-spectrometry) Ackermann and Rauh, 1973. Hildenbrand and Murad, 1974 prefer 8.7₉ eV, the difference being largely due to the choice of free energy functions.

By electron impact Rauh and Ackermann, 1974, Hildenbrand and Murad, 1974.

In Ar matrix at 15 K.

References

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Lau, Brittain, et al., 1989
Lau, K.H.; Brittain, R.D.; Hildenbrand, D.L., High temperature thermodynamic studies of some gaseous thorium fluorides, J. Chem. Phys., 1989, 90, 1158. [all data]

Rauh and Ackermann, 1974
Rauh, E.G.; Ackermann, R.J., First ionization potentials of some refractory oxide vapors, J. Chem. Phys., 1974, 60, 1396. [all data]

Neubert and Zmbov, 1974
Neubert, A.; Zmbov, K.F., Mass spectrometric determination of the dissociation energy of the ThO molecule, High Temp. Sci., 1974, 6, 303. [all data]

Hildenbrand and Murad, 1974
Hildenbrand, D.L.; Murad, E., Mass spectrometric studies of gaseous ThO and ThO₂, J. Chem. Phys., 1974, 61, 1232. [all data]

Ackermann and Rauh, 1973
Ackermann, R.J.; Rauh, E.G., High temperature properties of the thorium-oxygen system: a revision of the thermodynamic properties of ThO(g) and ThO₂(g), High Temp. Sci., 1973, 5, 463. [all data]

Il'ina, Rutgaizer, et al., 1967
Il'ina, G.G.; Rutgaizer, Yu.S.; Semenov, G.A., Ion source for mass spectral study of the energy characteristics of molecules, Pribory i Tekhn. Ekrperim.,, 1967, 151, In original 158. [all data]

Hildenbrand and Murad, 1974, 2
Hildenbrand, D.L.; Murad, E., Ionization potential of thorium, J. Chem. Phys., 1974, 61, 5466. [all data]

Gatterer, Junkes, et al., 1957
Gatterer, A.; Junkes, J.; Salpeter, E.W., Molecular spectra of metallic oxides, Specola Vaticana, Citta del Vaticano, 1957, 0. [all data]

von Bornstedt and Edvinsson, 1970
von Bornstedt, A.; Edvinsson, G., Rotational analysis of two mutually interacting electronic states of ¹Π character in ThO, Phys. Scr., 1970, 2, 205. [all data]

Wentink and Spindler, 1972
Wentink, T., Jr.; Spindler, R.J., Jr., The isoelectronic series ScF through ThO-I notes on the band spectra of TiO, HfO and ThO, J. Quant. Spectrosc. Radiat. Transfer, 1972, 12, 1569. [all data]

Edvinsson, Selin, et al., 1965
Edvinsson, G.; Selin, L.-E.; Aslund, N., On the band spectrum of ThO, Ark. Fys., 1965, 30, 283. [all data]

Zare, Schmeltekopf, et al., 1973
Zare, R.N.; Schmeltekopf, A.L.; Harrop, W.J.; Albritton, D.L., A direct approach for the reduction of diatomic spectra to molecular constants for the construction of RKR potentials, J. Mol. Spectrosc., 1973, 46, 37. [all data]

Gabelnick, Reedy, et al., 1974
Gabelnick, S.D.; Reedy, G.T.; Chasanov, M.G., Infrared spectra and structure of some matrix-isolated lanthanide and actinide oxides, J. Chem. Phys., 1974, 60, 3, 1167, https://doi.org/10.1063/1.1681128 . [all data]

Edvinsson, 1971
Edvinsson, Dissertation. USIP Report 71-09, Stockholm, 1971, 1. [all data]

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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