ABINITIO STUDY OF LOW-LYING ELECTRONIC STATES OF THE SICO RADICAL

被引:26
作者
CAI, ZL
WANG, YF
XIAO, HM
机构
[1] Department of Chemistry, East China Institute of Technology, Nanjing
关键词
D O I
10.1016/0009-2614(92)85585-X
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
The equilibrium geometries, excitation energies, force constants and vibrational frequencies for the low-lying electronic states X-3-SIGMA-, a1-DELTA, A 3-PI and 1 1-PI of the SiCO radical have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated excitation energy for A 3-PI --> X-3-SIGMA- and vibrational frequencies for these two states are in good agreement with experiment. Electronic transition properties for the A 3-PI --> X 3-SIGMA- transition, and the spin properties for the X 3-SIGMA-state are calculated based on the MRSDCI wavefunctions, predicting results in reasonable agreement with available experimental data.
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页码:533 / 536
页数:4
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