THEORETICAL POTENTIAL-ENERGY FUNCTIONS AND THE ROVIBRONIC SPECTRUM OF THE SIH2+ ION

被引：11
|
作者：
BAUER, C
HIRST, DM
HALL, DI
SARRE, PJ
ROSMUS, P
机构：
[1] UNIV WARWICK,DEPT CHEM,COVENTRY CV4 7AL,W MIDLANDS,ENGLAND
[2] UNIV FRANKFURT,FACHBEREICH CHEM,D-60439 FRANKFURT,GERMANY
[3] UNIV NOTTINGHAM,DEPT CHEM,NOTTINGHAM NG7 2RD,ENGLAND
[4] UNIV MARNE VALLEE,F-93160 NOISY LE GRAND,FRANCE
来源：
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1994年 / 90卷 / 04期
关键词：
D O I：
10.1039/ft9949000517
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：517 / 521
页数：5
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