Tantalum monoxide
- Formula: OTa
- Molecular weight: 196.9473
- IUPAC Standard InChIKey: JMOHEPRYPIIZQU-UHFFFAOYSA-N
- CAS Registry Number: 12035-90-4
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Constants of diatomic molecules, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 45.999 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1973 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 57.627 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1973 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = 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
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 1700. | 1700. to 6000. |
---|---|---|
A | 6.730720 | 2.784209 |
B | 3.184090 | 3.468641 |
C | -1.035841 | -0.296095 |
D | 0.129235 | -0.001827 |
E | -0.025204 | 5.823261 |
F | 43.77591 | 52.57980 |
G | 64.72600 | 66.49620 |
H | 46.00000 | 46.00000 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in December, 1973 | Data last reviewed in December, 1973 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 |
---|---|---|---|
8.61 ± 0.02 | PE | Dyke, Ellis, et al., 1987 | LBLHLM |
7.5 ± 0.5 | EI | Smoes, Drowart, et al., 1976 | LLK |
7.9 ± 0.1 | EI | Ackermann, Rauh, et al., 1976 | LLK |
6. ± 0.5 | EI | Inghram, Chupka, et al., 1957 | RDSH |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Klaus P. Huber and Gerhard H. Herzberg
Data collected through June, 1975
Symbol | Meaning |
---|---|
State | electronic state and / or symmetry symbol |
Te | minimum electronic energy (cm-1) |
ωe | vibrational constant – first term (cm-1) |
ωexe | vibrational constant – second term (cm-1) |
ωeye | vibrational constant – third term (cm-1) |
Be | rotational constant in equilibrium position (cm-1) |
αe | rotational constant – first term (cm-1) |
γe | rotation-vibration interaction constant (cm-1) |
De | centrifugal distortion constant (cm-1) |
βe | rotational constant – first term, centrifugal force (cm-1) |
re | internuclear distance (Å) |
Trans. | observed transition(s) corresponding to electronic state |
ν00 | position of 0-0 band (units noted in table) |
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Weak emission bands at 35476 and 36379 cm-1, no analysis. | ||||||||||||
↳Cheetham and Barrow, 1967 | ||||||||||||
V (2Δ)5/2 | [0.375] 1 2 | [3.3E-7] | [1.749] | V → X2 R | (33280) 1 (Z) | |||||||
↳Cheetham and Barrow, 1967 | ||||||||||||
U (2Δ)5/2 | [0.3715] 2 | [3.3E-7] | [1.7572] | U → X2 R | (33110) (Z) | |||||||
↳Cheetham and Barrow, 1967 | ||||||||||||
T (2Δ)5/2 | 35954 | (891) | [0.37688] 3 | [2.70E-7] | [1.74461] | T → X2 R | 32380.77 Z | |||||
↳Cheetham and Barrow, 1967 | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
S (2Δ)5/2 | 35864 | (871) | [0.37536] 3 | [2.79E-7] | [1.74814] | S → X2 R | 32280.40 Z | |||||
↳Cheetham and Barrow, 1967 | ||||||||||||
R (2Δ)3/2 | 32445 | (885) | [0.38393] 3 | [2.89E-7] 4 | [1.72852] | R → X1 R | 32373.60 Z | |||||
↳Cheetham and Barrow, 1967 | ||||||||||||
Q | (29306) | [(895)] 5 | Q ← X1 | (29240) 5 | ||||||||
↳Weltner and McLeod, 1965 | ||||||||||||
Q' (2Δ)5/2 | 27353.0 | [896.1] Z | (4.07) | 0.381834 6 | 0.00219 | [2.744E-7] | 1.73326 | Q' → X2 R | 23785.20 Z | |||
↳Cheetham and Barrow, 1967 | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
P (2Δ)3/2 | 26736.19 | 902.68 Z | 4.08 | 0.377500 7 | 0.00181 | [2.573E-7] | 1.74318 | P ↔ X1 R | 26673.04 Z | |||
↳Premaswarup, 1955; missing citation; Premaswarup and Barrow, 1957; Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
O | (26342) | (913) 5 | (4.5) | O ← X1 | (26284) 5 | |||||||
↳Weltner and McLeod, 1965 | ||||||||||||
O' (2Φ)7/2 | 26186 | (899) | [0.381304] | [2.745E-7] | [1.734462] | O' → X1 R | 22616.07 Z | |||||
↳Cheetham and Barrow, 1967 | ||||||||||||
N (2Π)3/2 | 25657 | (900) | [0.377207] | [2.649E-7] | [1.74386] | N → X2 R | 22087.70 Z | |||||
↳Cheetham and Barrow, 1967 | ||||||||||||
N ↔ X1 R | 25593.13 Z | |||||||||||
↳Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
M (2Φ)5/2 | 24123.7 | [890.31] Z | 4.1 H | 0.377064 | 0.00184 | [2.635E-7] | 1.74419 | M ↔ X1 R | 24058.42 Z | |||
↳missing citation; Premaswarup and Barrow, 1957; Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
L (2Π)1/2 | 23408.3 | [887.70] Z | 4.1 H | 0.377424 8 | 0.00195 | [2.706E-7] | 1.74335 | L ↔ X1 R | 23341.74 Z | |||
↳missing citation; Premaswarup and Barrow, 1957; Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
K' (2Φ)7/2 | 22981.58 | 903.06 Z | 3.56 | 0.38081 | 0.00192 | [2.756E-7] | 1.73559 | K' → X2 R | 19413.32 Z | |||
↳Cheetham and Barrow, 1967 | ||||||||||||
(22396) | (901.7) 5 | (3.34) | K ↔ X1 | (22333) 5 | ||||||||
↳Weltner and McLeod, 1965 | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
J | (22196) | (892) 5 | (3) | J ← X1 | (22128) 5 | |||||||
↳Weltner and McLeod, 1965 | ||||||||||||
(I) | Ne matrix emission and absorption spectra suggest the existance of an additional state close to H. | |||||||||||
↳Weltner and McLeod, 1965 | ||||||||||||
H | (20868) | [(900)] 9 | H ↔ X1 | (20805) 9 | ||||||||
↳Weltner and McLeod, 1965 | ||||||||||||
G | G ← X1 | (18007) 5 | ||||||||||
↳Weltner and McLeod, 1965 | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
F | (16770) | [(922)] 5 | F ← X1 | (16718) 5 | ||||||||
↳Weltner and McLeod, 1965 | ||||||||||||
F 10 | R | 16051 Z | ||||||||||
↳Cheetham and Barrow, 1967 | ||||||||||||
E (2Φ)5/2 | 15928 | (935) 5 | (5) | [0.38618] 11 | [3.26E-7] | [1.72348] | E ↔ X1 R | 15880.62 Z | ||||
↳Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
D | (14437) | (943) 12 | D ↔ X1 | (14395) 5 13 | ||||||||
↳Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
C (2Δ)3/2 | 13612 | (942) | [0.387547] | [2.624E-7] | [1.72044] | C ↔ X1 R | 13569.27 Z | |||||
↳Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
B (2Φ)5/2 | 12900 | (931) | [0.386851] | [2.674E-7] | [1.72198] | B ↔ X1 R | 12852.02 Z | |||||
↳Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
A | (12134) | [(939)] 14 | A ↔ X1 | (12090) 15 | ||||||||
↳Weltner and McLeod, 1965; Cheetham and Barrow, 1967 | ||||||||||||
A' (2Π)1/2 | [0.389] | [1.717] | A' → X1 R | (11062) (Z) | ||||||||
↳Cheetham and Barrow, 1967 | ||||||||||||
State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
A" (2Δ)3/2 | 10908 | (933) | [0.387291] | [2.668E-7] | [1.72100] | A" → X1 R | 10860.95 Z | |||||
↳Cheetham and Barrow, 1967 | ||||||||||||
X2 (2Δ)5/2 | 3504.39 | 1030.81 Z | 3.59 | 0.403584 | 0.00187 | [2.503E-7] | 1.68591 | |||||
X1 (2Δ)3/2 | 0 | 1028.69 Z | 3.51 | 0.402840 | 0.00182 | [2.450E-7] | 1.68746 16 | |||||
↳Weltner and McLeod, 1965 |
Notes
1 | This level could possibly be T(v=1). |
2 | Extensive perturbations. |
3 | Perturbations. |
4 | Cheetham and Barrow, 1967 give 2.289 which appears to be a misprint. |
5 | From the Ne matrix absorption spectrum. |
6 | Perturbations in v=0. |
7 | v=1 perturbed by a state of higher B value. |
8 | Λ-type doubling Δv(v=0) = 0.0927(J+1/2). |
9 | From Ne matrix absorption and emission spectra. |
10 | Incompletely analysed emission band. |
11 | Perturbed by a state of larger B value. |
12 | Calculated from Ta18O frequency in neon. |
13 | In the gas phase probably at 14362 cm-1. |
14 | From the Ar matrix absorption spectrum. |
15 | From Cheetham and Barrow, 1967; the observed band is too weak for analysis. |
16 | IR spectrum 18 |
17 | Average of two thermochemical values (mass-spectrometry). Inghram, Chupka, et al., 1957, Krikorian and Carpenter, 1965 |
18 | In rare gas matrices. |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Dyke, Ellis, et al., 1987
Dyke, J.M.; Ellis, A.M.; Feher, M.; Morris, A.; Paul, A.J.; Stevens, J.C.H.,
High-temperature photoelectron spectroscopy - A study of niobium monoxide and tantalum monoxide,
J. Chem. Soc. Faraday Trans. 2, 1987, 83, 1555. [all data]
Smoes, Drowart, et al., 1976
Smoes, S.; Drowart, J.; Myers, C.E.,
Determination of the atomization energies of the molecules TaO(g) TaO2(g) by the mass-spectrometric Knudsen-cell method,
J. Chem. Thermodyn., 1976, 8, 225. [all data]
Ackermann, Rauh, et al., 1976
Ackermann, R.J.; Rauh, E.G.; Thorn, R.J.,
The thermodynamics of ionization of gaseous oxides; the first ionization potentials of the lanthanide metals and monoxides,
J. Chem. Phys., 1976, 65, 1027. [all data]
Inghram, Chupka, et al., 1957
Inghram, M.G.; Chupka, W.A.; Berkowitz, J.,
Thermodynamics of the Ta-O system: the dissociation energies of TaO and TaO2,
J. Chem. Phys., 1957, 27, 569. [all data]
Cheetham and Barrow, 1967
Cheetham, C.J.; Barrow, R.F.,
Rotational analysis of electronic bands of gaseous TaO,
Trans. Faraday Soc., 1967, 63, 1835. [all data]
Weltner and McLeod, 1965
Weltner, W., Jr.; McLeod, D., Jr.,
Spectroscopy of TaO and TaO2 in Neon and Argon Matrices at 4° and 20°K,
J. Chem. Phys., 1965, 42, 3, 882, https://doi.org/10.1063/1.1696076
. [all data]
Premaswarup, 1955
Premaswarup, D.,
Vibrational analysis of the tantalum oxide bands,
Indian J. Phys., 1955, 29, 109. [all data]
Premaswarup and Barrow, 1957
Premaswarup, D.; Barrow, R.F.,
Rotational analysis of the tantalum oxide bands,
Nature (London), 1957, 180, 602. [all data]
Krikorian and Carpenter, 1965
Krikorian, O.H.; Carpenter, J.H.,
Enthalpies of formation of gaseous tantalum oxide and tantalum dioxide,
J. Phys. Chem., 1965, 69, 4399. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, NIST Free Links, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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