Das, Kalyan Kumar ; Mukherjee, D. ; Bhattacharyya, S. P. (1986) Structural features of some small carbonyls in the 1,3nπ states: an mcscf study International Journal of Quantum Chemistry, 29 (6). pp. 1745-1754. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.560...
Related URL: http://dx.doi.org/10.1002/qua.560290607
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 3111 |
| Deposited On: | 09 Oct 2010 10:01 |
| Last Modified: | 23 May 2011 04:13 |
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