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THEORETICAL POTENTIAL-ENERGY FUNCTIONS AND THE ROVIBRONIC SPECTRUM OF THE SIH2+ ION
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UNSPECIFIED (1994) THEORETICAL POTENTIAL-ENERGY FUNCTIONS AND THE ROVIBRONIC SPECTRUM OF THE SIH2+ ION. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 90 (4). pp. 517-521. ISSN 0956-5000
Full text not available from this repository.Abstract
Three-dimensional potential-energy functions for the X 2A1 and A 2B1 states of SiH2+ have been derived from extensive ab initio multi-reference configuration interaction (MRCI) calculations. Spectroscopic constants have been derived from the potential-energy functions by second-order perturbation theory. The calculated values are in very good agreement with the experimental data and also provide a secure value for the A(o) rotational constant for the X 2A1 state. Rovibronic levels were calculated by a variational method which takes into account Renner-Teller coupling. Theoretically derived transition wavenumbers are in good agreement with experimental results.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
| Journal or Publication Title: | JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS |
| Publisher: | ROYAL SOC CHEMISTRY |
| ISSN: | 0956-5000 |
| Date: | 21 February 1994 |
| Volume: | 90 |
| Number: | 4 |
| Number of Pages: | 5 |
| Page Range: | pp. 517-521 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/20824 |
Data sourced from Thomson Reuters' Web of Knowledge
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