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calcium oxide

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
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 40Ca16O
Progression of absorption bands (DeltaG ~ 850) in Kr and Xe matrices, 20000 - 26000 cm-1; observed for both Ca16O and Ca18O, but not definitely assigned.
Brewer and Wang, 1972
           (B rarrow A') 
Lejeune, 1945; Gaydon, 1955; missing citation; Volnyets, Kovalenok, et al., 1974
Orange system of strong emission bands, 15700 - 16700 cm-1; no analysis.
Lejeune, 1945; Gaydon, 1955; missing citation; missing citation
C 1Sigma+ 28857.8 560.9 Z 4.0  0.3731 1 0.0032  (0.0000007)  1.989 C lrarrow x 2 R 28772.4 Z
missing citation; Veits and Gurvich, 1967
B 1Pi 25991 [574.4] Z   0.3882 3 1 0.0055  (0.0000007)  1.950 B lrarrow X 4 R 25913.0 Z
Lagerqvist, 1954; Veits and Gurvich, 1967
A 1Sigma+ 11554.8 718.9 Z 2.11  0.40592 5 0.00137  5.4  1.9067 A rarrow X R 11548.84 Z
missing citation; missing citation; Brewer and Hauge, 1968; Field, 1974
A' 1Pi 8433 545.7 H 2.54  0.337 0.0021    2.093 A' rarrow X 6 R 8340
missing citation
a 3Pii (8313) 7 556 3.3  0.335     2.099  
X 1Sigma+ 0 732.11 Z 4.81 8  0.44452   6.58 9  1.8221 10 


2xi system of Lejeune and Rosen, 1945.
3Value of BQ; BPR - BQ = +0.0005.
4eta system of Lejeune and Rosen, 1945.
5Many rotational perturbations by A' 1Pi and a 3Pii Hultin and Lagerqvist, 1951, Field, 1974.
6Directly observed for v' > 9 only; vibrational numbering determined from the perturbations in A 1Sigma+ Field, 1974.
7A = -58, from perturbations in A 1Sigma+ as are the other constants for this state; see Field, 1974.
8The vibrational constants in the Table are derived from levels with v leq 4 Hultin and Lagerqvist, 1951, Lagerqvist, 1954. From band heads in the A-X system (v" leq 13) and accounting for head-origin separations, Brewer and Hauge, 1968 have derived omegae= 733.4 Brewer and Hauge, 1968, omegaexe= 5.28 Brewer and Hauge, 1968.
9missing note
10The question whether this is the ground state was for long in doubt but the observation by Ault and Andrews, 1975 of a fundamental frequency of 707 cm-1 in a nitrogen matrix seems to settle it: see also Field, 1974 and the theoretical work of Carlson, Kaiser, et al., 1970. For computed 1Sigma ground state properties see Yoshimine, 1968.
11From the Ca + ClO2 chemiluminescence spectrum Engelke, Sander, et al., 1976. By contrast, the most recent mass-spectrometric Colin, Goldfinger, et al., 1964, Drowart, Exsteen, et al., 1964 and flame-photometric Kalff and Alkemade, 1973 determinations - corrected, where necessary, for a 1Sigma ground state - lead to D00 = 4.04 eV Kalff and Alkemade, 1973.


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

Brewer and Wang, 1972
Brewer, L.; Wang, J.L.-F., Ground state of gaseous CaO; a study of the matrix spectra of Ca and CaO, J. Chem. Phys., 1972, 56, 4305. [all data]

Lejeune, 1945
Lejeune, J.-M., Application de la methode d'explosion de fils minces a l'etude du spectre de CaO, Bull. Soc. R. Sci. Liege, 1945, 14, 318. [all data]

Gaydon, 1955
Gaydon, A.G., Green and orange band spectra of CaOH, CaOD and calcium oxide, Proc. R. Soc. London A, 1955, 231, 437. [all data]

Volnyets, Kovalenok, et al., 1974
Volnyets, G.A.; Kovalenok, G.V.; Sokolov, V.A., Rotational structure of the 5472-5463 Å band of calcium oxide, Opt. Spectrosc. Engl. Transl., 1974, 36, 609, In original 1034. [all data]

Veits and Gurvich, 1967
Veits, I.V.; Gurvich, L.V., Investigation of the absorption spectra of molecules of difficulty volatile substances and radicals in shock waves, Dokl. Chem. Engl. Transl., 1967, 173, 377, In original 1325. [all data]

Lagerqvist, 1954
Lagerqvist, A., Ultra-violet and blue bands of calcium oxide, Ark. Fys., 1954, 8, 83. [all data]

Brewer and Hauge, 1968
Brewer, L.; Hauge, R., Near infrared bands of diatomic CaO and SrO, J. Mol. Spectrosc., 1968, 25, 330. [all data]

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

Lejeune and Rosen, 1945
Lejeune, J.-M.; Rosen, B., Contribution a l'etude du spectre de CaO, Bull. Soc. R. Sci. Liege, 1945, 14, 322. [all data]

Hultin and Lagerqvist, 1951
Hultin, M.; Lagerqvist, A., An infra-red band-system of calcium oxide, Ark. Fys., 1951, 2, 471. [all data]

Ault and Andrews, 1975
Ault, B.S.; Andrews, L., Nitrogen matrix reactions of alkaline earth metal atoms with ozone: infrared spectra of the alkaline earth metal oxide molecules, J. Chem. Phys., 1975, 62, 2320. [all data]

Carlson, Kaiser, et al., 1970
Carlson, K.D.; Kaiser, K.; Moser, C.; Wahl, A.C., Electronic structure and low-lying triplet states of CaO, J. Chem. Phys., 1970, 52, 4678. [all data]

Yoshimine, 1968
Yoshimine, Y., Computed ground state properties of BeO, MgO, CaO, and SrO in molecular orbital approximation, J. Phys. Soc. Jpn., 1968, 25, 1100. [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]

Colin, Goldfinger, et al., 1964
Colin, R.; Goldfinger, P.; Jeunehomme, M., Mass-spectrometric studies of vaporization of the sulphides of calcium, strontium and barium. The dissociation energy of S2 and SO, Trans. Faraday Soc., 1964, 60, 306. [all data]

Drowart, Exsteen, et al., 1964
Drowart, J.; Exsteen, G.; Verhaegen, G., Mass spectrometric determination of the dissociation energy of the molecules MgO, CaO, SrO and Sr2O, J. Chem. Soc. Faraday Trans., 1964, 60, 1920. [all data]

Kalff and Alkemade, 1973
Kalff, P.J.; Alkemade, C.T.J., Determination of dissociation energies for some alkaline earth (hydro-) oxides in CO/N2O flames, J. Chem. Phys., 1973, 59, 2572. [all data]


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