ABINITIO CALCULATION OF THE INVERSION BARRIER IN THE TRICHLOROMETHYL RADICAL

被引：11

作者：

MOC, J ^{[1
]}

RUDZINSKI, JM ^{[1
]}

LATAJKA, Z ^{[1
]}

RATAJCZAK, H ^{[1
]}

机构：

[1] WROCLAW B BEIRUT UNIV, INST CHEM, F JOLIOT CURIE 14, PL-50383 WROCLAW, POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 168卷 / 01期

关键词：

D O I：

10.1016/0009-2614(90)85106-M

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 inversion barrier in the CCl3 radical has been calculated by means of the UHF and UMP2 models in conjunction with basis sets of split-valence (6-31G), polarized split-valence (6-31G*), double-zeta plus polarization or triple-zeta plus double polarization quality. For this low-barrier system, the UMP2 correlation corrections appeared to be important in calculating the barrier height. At the UMP2/6-31G, UMP2/6-31G* and UMP2/DZP levels, electron correlation was found to increase the CCl3 barrier, in contrast to the case of the CF3 radical as described recently by Curtiss and Pople. © 1990.

引用

页码：79 / 83

页数：5

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