A THEORETICAL-STUDY OF THE A2A1-X2E TRANSITION IN TRIFLUOROMETHOXY RADICAL

被引：12

作者：

FRANCISCO, JS ^{[1
]}

LI, Z ^{[1
]}

WILLIAMS, IH ^{[1
]}

机构：

[1] UNIV BATH,SCH CHEM,BATH BA2 7AY,AVON,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 186卷 / 4-5期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(91)90189-G

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：

A theoretical study of the A approximately 2A1-X approximately 2E electronic transition of CF3O is presented using CASSCF and Moller-Plesset perturbation methods. The calculations predict the T00 to be 29498 cm-1 (339 nm). This is in reasonable agreement with the transition observed recently at 28478 cm-1 (351.15 nm) and confirms the suggestion that the assigned band of the A approximately 2A1-X approximately 2E system of CF3O is actually the 0-0 band.

引用

页码：343 / 345

页数：3

共 10 条

[1] PHOTOOXIDATION OF CF3I IN LOW-TEMPERATURE MATRICES [J].