Theoretical study of the CH2Br, CHBr2 and CBr3 radicals

被引：11

作者：

Moc, J ^{[1
]}

机构：

[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

来源：

CHEMICAL PHYSICS | 1999年 / 247卷 / 03期

关键词：

bromomethyl radicals; structures and inversion barriers; adiabatic ionization energies; vibrational spectra;

D O I：

10.1016/S0301-0104(99)00218-9

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：

Equilibrium structures, vibrational spectra. inversion barriers, and adiabatic ionization energies are determined for the series of bromomethyl radicals CH2Br, CHBr2 and CBr3 using both ab initio correlated and hybrid UB3LYP density functional theory (DFT) methods in conjunction with the large TZ2P and 6-311 + + G(3df,3pd) basis sets. In particular, the trends in the calculated molecular properties within the series are indicated and the performance of the two theoretical approaches is assessed. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

收藏

页码：365 / 373

页数：9

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