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

被引:24
作者
CAI, ZL
WANG, YF
XIAO, HM
机构
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1992年 / 88卷 / 12期
关键词
D O I
10.1039/ft9928801611
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-, a 1-DELTA, A 3-PI and 1 1-PI of the SiNN radical have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculations imply that SiNN is a bonding and not a van der Waals molecule. Our calculated excitation energy for X 3-SIGMA- --> A 3-PI and vibrational frequencies for these two states are in good agreement with experiment. Electronic transition dipole moment, oscillator strength for the A 3-PI --> X 3-SIGMA- transition, radiative lifetime for the A 3-PI state 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:1611 / 1613
页数:3
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