Calculated spectroscopic constants for the X /sup 3/. sigma. /sup -/, /sup 1/. delta. , /sup 1/. sigma. /sup +/, /sup 3/Pi, and /sup 1/Pi states of CCO. The heat of formation of CCO
Geometries, excitation energies, and vibrational frequencies have been calculated for the X /sup 3/..sigma../sup -/, /sup 1/..delta.., /sup 1/..sigma../sup +/, /sup 3/Pi and /sup 1/Pi states of CCO using POL--CI wave functions based on GVB wave functions with a polarized valence double zeta basis set. The results are compared to known spectroscopic constants for the X /sup 3/..sigma../sup -/ and /sup 3/Pi states of CCO. The calculated T/sub e/'s (experimental values in parenthesis) are 0.95 eV for /sup 1/..delta.., 1.58 eV for /sup 1/..sigma../sup +/, 1.49 eV (1.44) for /sup 3/Pi and 3.49 eV for /sup 1/Pi. The calculated vibrational frequencies are ..nu../sub 1/=1838 cm/sup -1/ (1978), ..nu../sub 2/=367 cm/sup -1/ (379.4), ..nu../sub 3/=1086 cm/sup -1/ (1074) for X /sup 3/..sigma../sup -/ and ..nu../sub 1/=1841 cm/sup -1/ (2045.7), ..nu../sub 2/=580 cm/sup -1/ (607.8), ..nu../sub 3/=1097 cm/sup -1/ (approx.1270) for /sup 3/Pi. The D/sub o/ (C--CO) is calculated to be 30.6 kcal/mole with an estimated error of approx.23 kcal/mole (based on comparable calculations for ketene) leading to an estimated D/sub o/ (C--CO) of 54 kcal/mole and a ..delta..H/sup 0//sub f/o of 89 kcal/mole.
- Research Organization:
- Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 5319542
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 72:10
- Country of Publication:
- United States
- Language:
- English
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640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory