An experimental and computational study of the methyl formate radical ultraviolet spectrum

被引：5

作者：

Hansen, JC ^{[1
]}

Li, YM

Francisco, JS

Szente, JJ

Maricq, MM

机构：

[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

[2] Purdue Univ, Dept Earth & Atmospher Sci, W Lafayette, IN 47907 USA

[3] Ford Motor Co, Res Lab, Dearborn, MI 48121 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 16期

关键词：

D O I：

10.1063/1.1318741

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：

Ab initio molecular orbital theory is coupled with laser flash photolysis experiments to study the UV spectrum and absorption cross section of the methyl formate radical. The vertical excitation energies for four of methyl formate radical's excited states are calculated at the MRCl level of theory. In the region between 220 and 340 nm, two electronic transitions are identified to explain the experimental UV spectrum. (C) 2000 American Institute of Physics. [S0021-9606(00)31340-X].

引用

收藏

页码：6465 / 6468

页数：4

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