THEORETICAL RADIATIVE TRANSITION-PROBABILITIES OF THE CS+ ION

被引:14
作者
BLOCKER, JH
REINSCH, EA
ROSMUS, P
WERNER, HJ
KNOWLES, PJ
机构
[1] UNIV BIELEFELD,FACHBEREICH CHEM,W-4800 BIELEFELD,GERMANY
[2] UNIV SUSSEX,SCH CHEM,BRIGHTON BN1 9QJ,E SUSSEX,ENGLAND
关键词
D O I
10.1016/0301-0104(90)85025-R
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 electronic transition moment functions for the A 2Π-X 2Σ+, B 2Σ+-X 2Σ+, B 2Σ+-A 2Π and C 2Δ-A 2Π transitions were calculated from highly correlated CASSCF CI electronic wavefunctions and used for the evaluation of the radiative lifetimes and absorption oscillator strengths. For the B 2Σ+, ν′=0 state the calculated lifetime of 364 ns is found to be in good agreement with the experimental value of 425 ± 25 ns. The variations of the radiative lifetimes with vibrational quantum number in the A, B and C states of CS+ are predicted. These theoretical lifetimes are expected to be accurate w within about 20%. The dipole moment of the X 2Σ+, ν=0 state is calculated to be 0.509 ± 0.05 D. The radiative lifetimes of vibrational levels in the electronic ground state are also given. For the C 2Δ state spectroscopic constants are predicted. © 1990.
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页码:99 / 108
页数:10
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