barium oxide, obtained by calcining witherite


Constants of diatomic molecules

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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 September, 1976

Symbols used in the table of constants
SymbolMeaning
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)
Diatomic constants for 138Ba16O
StateTeωeωexeωeyeBeαeγeDeβereTrans.ν00
[36490-38620] 1           
Field, Capelle, et al., 1975
B (1Π) 32866.4 488 H 3.6        B ↔ X R 32775 H
missing citation
A' 1Π 17691 2 443 H 1.66  0.2252 3 0.00130  (0.00000023)  2.285 A' ↔ X 4 R 17578 H
Hsu, Krugh, et al., 1974; Pruett and Zare, 1975; missing citation; Engelke, Sander, et al., 1976
a 3Π0+ 17586.5 2 449.0 5 2.5  0.22544 5 0.00138      
StateTeωeωexeωeyeBeαeγeDeβereTrans.ν00
a 3Π1 17442 2 [445] 5 (4.5)  [0.2254] 5     2.289  
a 3Π2 17393 2 5   5       
A 1Σ+ 16807.2 499.7 6 Z 1.64  0.25832 6 0.001070  0.00000028  2.1338 A ↔ X R 7 8 16722.25 Z
missing citation; missing citation; missing citation; Sakurai, Johnson, et al., 1970; Dagdigian, Cruse, et al., 1974
Microwave optical double resonance
Field, Bradford, et al., 1972; Field, Bradford, et al., 1972, 2; Field, English, et al., 1973
X 1Σ+ 0 669.76 9 Z 2.028 10 -0.0035 0.3126140 9 0.0013921 -0.00000433 2.724E-07  1.939692 11 12  
Wharton and Klemperer, 1963; Hoeft, Lovas, et al., 1970; Tiemann, Bojaschewsky, et al., 1974
Mol. beam electric 13 and magn. reson. 14
Wharton, Kaufman, et al., 1962; Brooks and Kaufman, 1965

Notes

1Nineteen 1Σ+ vibronic levels belonging to two or more perturbed electronic states. 17
23Π2, 3Π1, 3Π0, and 1Π, [see Field, 1974] correspond to Q, Z, Y, and X, respectively, of Lagerqvist, Lind, et al., 1949, Kovacs and Lagerqvist, 1950.
3Only v=12,17,18 have been rotationally analyzed Pruett and Zare, 1975. In addition, constants for v=2,3,4 have been derived Lagerqvist, Lind, et al., 1949, Kovacs and Lagerqvist, 1950 from perturbations Field, 1974 in v=3,4,5, respectively, of A 1Σ+. Σ+
4Radiative lifetime τ(v=13...17)= 9 μs Pruett and Zare, 1975. Similar lifetimes observed by Sakurai, Johnson, et al., 1970,2O can be attributed to either A' 1Π or a 3Πi; see Field, Jones, et al., 1974.
5From perturbations in A 1Σ+ Lagerqvist, Lind, et al., 1949, Kovacs and Lagerqvist, 1950, Field, 1974. Field, 1974 has adopted the following constants a 3Πi; Te = 17483 Field, 1974, a 3Πi; A= -105 Field, 1974, a 3Πi; ωe= 448.3 Field, 1974, a 3Πi; ωexe=2.39 Field, 1974, a 3Πi; Be=0.2244 Field, 1974, a 3Πi αe=0.0014 Field, 1974.
6Partially deperturbed constants. Numerous interactions with levels of a 3Πi and A' 1Π, except in v=0 which is unperturbed Lagerqvist, Lind, et al., 1949, Kovacs and Lagerqvist, 1950, Field, 1974. Potential curve Singh and Rai, 1966, Tawde and Tulasigeri, 1975.
7Radiative lifetime τ(v=0) = 0.356 μs; f00(A←X) = 0.00026 Johnson, 1972. Slight variation of τ with v.
8Relative intensities Vaidya, Desai, et al., 1964, Walvekar and Korwar, 1969, Degen, Brown, et al., 1971, Best and Hoffman, 1973; Franck-Condon factors Ortenberg, Glasko, et al., 1964, Wentink and Spindler, 1972, Tawde and Tulasigeri, 1975.
9The ground state constants have been derived Field, Capelle, et al., 1975 from a combination of microwave rotational constants Hoeft, Lovas, et al., 1970, Tiemann, Bojaschewsky, et al., 1974, electronic band origins Lagerqvist, Lind, et al., 1949, and data on higher vibrational levels (v ≤ 34) obtained by optical-optical double resonance photoluminescence spectroscopy. They were used for the construction of the RKR potential curve up to v=40 Field, Capelle, et al., 1975.
10ωeze = -6.3E-5.
11From the Dunham corrected microwave Be value in Tiemann, Bojaschewsky, et al., 1974.
12Microwave sp. 18
13μel (v)=[7.934 + 0.042(v+1/2)] D.
14gJ = (-)0.103.
15By extrapolation of the highest observed ground state levels (v=0,J) populated in the reaction Ba+CO2 under single-collision conditions Dagdigian, Cruse, et al., 1974. Compatible with lower bounds obtained from the short-wavelength limits of the Ba+NO2 Ottinger and Zare, 1970, Jonah, Zare, et al., 1972 and Ba+ClO2 Engelke, Sander, et al., 1976 chemiluminescence spectra. Flame photometric values 16,27,36, if corrected to a 1Σ ground state, are near 5.69 eV. Earlier measurements reviewed in Schofield, 1967, Gaydon, 1968.
16Electron impact appearance potential Panchenkov, Gusarov, et al., 1973, Rauh and Ackermann, 1976.
17Optical-optical double resonance laser spectroscopy.
18Values of eqQ(135,137Ba) in Hoeft, Lovas, et al., 1970, Tiemann, Bojaschewsky, et al., 1974.

References

Go To: Top, Constants of diatomic molecules, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Field, Capelle, et al., 1975
Field, R.W.; Capelle, G.A.; Revelli, M.A., Optical-optical double resonance laser spectroscopy of BaO, J. Chem. Phys., 1975, 63, 3228. [all data]

Hsu, Krugh, et al., 1974
Hsu, C.J.; Krugh, W.D.; Palmer, H.B.; Obenauf, R.H.; Aten, C.F., A new electronic band system of BaO, J. Mol. Spectrosc., 1974, 53, 273. [all data]

Pruett and Zare, 1975
Pruett, J.G.; Zare, R.N., Lifetime-separated spectroscopy: observation and rotational analysis of the BaO A'1Π state, J. Chem. Phys., 1975, 62, 2050. [all data]

Engelke, Sander, et al., 1976
Engelke, F.; Sander, R.K.; Zare, R.N., Crossed-beam chemiluminescent studies of alkaline earth atoms with ClO2, J. Chem. Phys., 1976, 65, 1146. [all data]

Sakurai, Johnson, et al., 1970
Sakurai, K.; Johnson, S.E.; Broida, H.P., Laser-induced fluoroscence of BaO, J. Chem. Phys., 1970, 52, 1625. [all data]

Dagdigian, Cruse, et al., 1974
Dagdigian, P.J.; Cruse, H.W.; Schultz, A.; Zare, R.N., Product state analysis of BaO from the reactions Ba + CO2 and Ba + O2, J. Chem. Phys., 1974, 61, 4450. [all data]

Field, Bradford, et al., 1972
Field, R.W.; Bradford, R.S.; Harris, D.O.; Broida, H.P., Microwave optical double resonance spectroscopy of BaO, J. Chem. Phys., 1972, 56, 4712. [all data]

Field, Bradford, et al., 1972, 2
Field, R.W.; Bradford, R.S.; Broida, H.P.; Harris, D.O., Excited state microwave spectroscopy of the A1Σ state of BaO, J. Chem. Phys., 1972, 57, 2209. [all data]

Field, English, et al., 1973
Field, R.W.; English, A.D.; Tanaka, T.; Harris, D.O.; Jennings, D.A., Microwave optical double resonance spectroscopy with a cw dye laser: BaO X1Σ and A1Σ, J. Chem. Phys., 1973, 59, 2191. [all data]

Wharton and Klemperer, 1963
Wharton, L.; Klemperer, W., Microwave spectrum of BaO, J. Chem. Phys., 1963, 38, 2705. [all data]

Hoeft, Lovas, et al., 1970
Hoeft, J.; Lovas, F.J.; Tiemann, E.; Torring, T., Microwave spectrum of BaO, Z. Naturforsch. A, 1970, 25, 1750. [all data]

Tiemann, Bojaschewsky, et al., 1974
Tiemann, E.; Bojaschewsky, M.; Sauter-Servaes, C.; Torring, T., Rotationsspektrum von BaO, Z. Naturforsch. A, 1974, 29, 1692. [all data]

Wharton, Kaufman, et al., 1962
Wharton, L.; Kaufman, M.; Klemperer, W., Electric resonance spectrum and dipole moment of BaO, J. Chem. Phys., 1962, 37, 621. [all data]

Brooks and Kaufman, 1965
Brooks, R.; Kaufman, M., Rotational magnetic moment of BaO, J. Chem. Phys., 1965, 43, 3406. [all data]

Field, 1974
Field, R.W., Assignment of the lowest 3Π and 1Π states of CaO, SrO, and BaO, J. Chem. Phys., 1974, 60, 2400. [all data]

Lagerqvist, Lind, et al., 1949
Lagerqvist, A.; Lind, E.; Barrow, R.F., Band-spectrum of barium oxide, Nature (London), 1949, 164, 923. [all data]

Kovacs and Lagerqvist, 1950
Kovacs, I.; Lagerqvist, A., Perturbations in the BaO spectrum, J. Chem. Phys., 1950, 18, 1683. [all data]

Field, Jones, et al., 1974
Field, R.W.; Jones, C.R.; Broida, H.P., Gas-phase reaction of Ba with N2O. II. Mechanism of reaction, J. Chem. Phys., 1974, 60, 4377. [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]

Tawde and Tulasigeri, 1975
Tawde, N.R.; Tulasigeri, V.G., Franck-Condon factors, r-centroids and electronic transition moment variation with internuclear distance of the A1Σ-X1Σ band system of BaO using RKR potentials, Acta Phys. Acad. Sci. Hung., 1975, 38, 299. [all data]

Johnson, 1972
Johnson, S.E., Measured radiative lifetimes and electronic quenching cross sections of BaO(A1Σ), J. Chem. Phys., 1972, 56, 149. [all data]

Vaidya, Desai, et al., 1964
Vaidya, W.M.; Desai, D.D.; Bidaye, R.G., Intensity distribution in the A1Σ-X1Σ system of BaO, J. Quant. Spectrosc. Radiat. Transfer, 1964, 4, 353. [all data]

Walvekar and Korwar, 1969
Walvekar, A.P.; Korwar, V.M., Vibrational transition probabilities of the bands of the BaO (A1Σ-X1Σ) system, J. Phys. B:, 1969, 2, 115. [all data]

Degen, Brown, et al., 1971
Degen, V.; Brown, N.; Romick, G.J., Rotational and vibrational temperatures of BaO from a barium release at 170 km, and the synthetic spectrum of BaO in the region 4700 Å to 15,500 Å, Planet. Space Sci., 1971, 19, 1625. [all data]

Best and Hoffman, 1973
Best, G.T.; Hoffman, H.S., The electronic transition moment of the A1Σ-X1Σ band system of BaO, J. Quant. Spectrosc. Radiat. Transfer, 1973, 13, 69. [all data]

Ortenberg, Glasko, et al., 1964
Ortenberg, F.S.; Glasko, V.B.; Dmitriev, A.I., Vibrational transition probabilities for band systems of some diatomic oxides. II., Sov. Astron. Engl. Transl., 1964, 8, 258, In original 332. [all data]

Wentink and Spindler, 1972
Wentink, T., Jr.; Spindler, R.J., Jr., Franck-Condon factors, r-centroids and oscillator strength of BaO (A1Σ-X1Σ), J. Quant. Spectrosc. Radiat. Transfer, 1972, 12, 129. [all data]

Ottinger and Zare, 1970
Ottinger, Ch.; Zare, R.N., Crossed beam chemiluminescence, Chem. Phys. Lett., 1970, 5, 243. [all data]

Jonah, Zare, et al., 1972
Jonah, C.D.; Zare, R.N.; Ottinger, Ch., Crossed-beam chemiluminescence studies of some group IIa metal oxides, J. Chem. Phys., 1972, 56, 263. [all data]

Schofield, 1967
Schofield, K., The bond dissociation energies of group IIA diatomic oxides, Chem. Rev., 1967, 67, 707. [all data]

Gaydon, 1968
Gaydon, A.G., Dissociation energies and spectra of diatomic molecules, Chapman and Hall, Ltd., 3rd Edition, London, 1968, 1. [all data]

Panchenkov, Gusarov, et al., 1973
Panchenkov, I.G.; Gusarov, A.V.; Gorokhov, L.N., Dissociation energy of the barium oxide molecule, Russ. J. Phys. Chem., 1973, 47, 55. [all data]

Rauh and Ackermann, 1976
Rauh, E.G.; Ackermann, R.J., Erratum: First ionization potentials of some refractory oxide vapors, J. Chem. Phys., 1976, 64, 1862. [all data]


Notes

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