THEORETICAL-STUDY OF THE C-H BOND-DISSOCIATION ENERGIES OF CH4, C2H2, C2H4, AND H2C2O

被引：40

作者：

BAUSCHLICHER, CW

LANGHOFF, SR

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 177卷 / 02期

关键词：

D O I：

10.1016/0009-2614(91)90058-H

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 successive C-H bond dissociation energies of CH4, C2H2, C2H4, and H2C2O (ketene) are determined using large basis sets and a high level of correlation treatment. For CH4, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +/- 2.0 and 96.7 +/- 2.0 kcal/mol for the C-H bond dissociation energies (D(o) of H2C2 and HC2O, respectively.

引用

页码：133 / 138

页数：6

共 17 条

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