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Structural features of some small carbonyls in the 1,3nπ states: An mcscf study (1986)

Das, Kalyan Kumar ; Mukherjee, D. ; Bhattacharyya, S. P.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 29 (1986), S. 1745-1754

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Details

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: Structural features of a series of tetraatomic carbonyls in the 1,3nπ* states are studied by using a recently proposed MCSCF algorithm at the INDO/2 level. The computed geometrical parameters and the inversion barrier heights agree quite well with the available experimental or ab initio theoretical data. The calculated transition energies turn out to be somewhat lower than the experimental counterparts. The specific MCSCF algorithm used is found to have excellent convergence properties.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560290607

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