The singlet-triplet separation in dichlorocarbene: A surprising difference between theory and experiment

被引：46

作者：

Barden, CJ ^{[1
]}

Schaefer, HF ^{[1
]}

机构：

[1] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 15期

关键词：

D O I：

10.1063/1.481601

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 recently reported experimental singlet-triplet energy separation in CCl2, namely 3 +/- 3 kcal/mol, lies far below extant theoretical predictions. This problem is investigated here at much higher levels of theory than previously applied. The present theoretical prediction is 19.5 +/- 2 kcal/mol. (C) 2000 American Institute of Physics. [S0021-9606(00)31315-0].

引用

页码：6515 / 6516

页数：2

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