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SCF and MC-SCF Study of CO2 with bond angle variation (1983)

Combs, Leon L. ; Lunell, Sten

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 23 (1983), S. 465-472

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Multiconfiguration (MC) SCF calculations are reported for CO2 for bond angles between 60° and 180°. The ground state configuration is found to be …5a124b22∣b12∣a22 for small bending angles and …6a123b22∣b12∣a22 for large bending angles, the change in ground state character occurring at a bond angle of about 100°. The force constant for bending obtained from the MC-SCF function is about 8.0% lower than the corresponding SCF value, and in considerably better agreement with experiment.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560230215

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