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Structural features of some small carbonyls in the 1,3 n π states: An mcscf study
Author(s) -
Das Kalyan Kumar,
Mukherjee D.,
Bhattacharyya S. P.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290607
Subject(s) - ab initio , chemistry , computational chemistry , series (stratigraphy) , inversion (geology) , ab initio quantum chemistry methods , atomic physics , molecule , physics , paleontology , organic chemistry , structural basin , biology
Structural features of a series of tetraatomic carbonyls in the 1,3 n π* 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.