Theoretical study of the photophysics of SF5CF3

被引：7

作者：

Masiak, P ^{[1
]}

Sobolewski, AL ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland

来源：

CHEMICAL PHYSICS | 2005年 / 313卷 / 1-3期

关键词：

D O I：

10.1016/j.chemphys.2004.12.003

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 photophysical properties of trifluoromethyl sulfur pentafluoride (SF5CF3) are investigated with the HF, MP2, CIS, CC2, and TDDFT electronic structure theory methods. The potential-energy surface of the nearly degenerate pair of the lowest excited singlet states is found to be repulsive for stretching of the C-S and S-F bonds. The implications of these theoretical findings for the photophysical reactivity and photostability of the title compound in the atmosphere are discussed. (c) 2004 Published by Elsevier B.V.

引用

页码：169 / 176

页数：8

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