EXCITED ELECTRONIC STATES OF PF2

被引：12
|
作者：
JOHNSON, RD
IRIKURA, KK
机构：
[1] Chemical Kinetics and Thermodynamics Division, National Institute of Standards and Technology, Gaithersburg
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 1-3期
关键词：
D O I：
10.1016/0009-2614(94)00917-1
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 energies of the states below 40000 cm(-1) have been calculated at the CASPT2(3, 8)/ANO level. The symmetry assignments and energies at this level are: (2)A(1) 15798 cm(-1), B-2(2), 21791 cm(-1),B-4(1) 27528 cm(-1), (2)A(1) 40304 cm(-1), B-2(1) 41596 cm(-1), and (4)A(2), 46879 cm(-1). We expect these energies to be within 1500 cm(-1) of experimentally determined energies. These results suggest that the emitting state found in a recent spectroscopic study of PF2 (Chem. Phys. Letters 210 (1993) 362) is not the (4)A(2) state but the B-2(2) state.
引用
收藏
页码：273 / 278
页数：6
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