Theoretical potential-energy functions and the rovibronic spectrum of the SiH + 2 Ion
- 1 January 1994
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 90 (4) , 517-521
- https://doi.org/10.1039/ft9949000517
Abstract
Three-dimensional potential-energy functions for the X2A1 and Ã2B1 states of SiH+ 2 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 Ao rotational constant for the X2A1 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.Keywords
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