THEORETICAL POTENTIAL-ENERGY FUNCTIONS AND THE ROVIBRONIC SPECTRUM OF THE SIH2+ ION
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 0956-5000Full text not available from this repository.
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|
|Date:||21 February 1994|
|Number of Pages:||5|
|Page Range:||pp. 517-521|
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