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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.
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页码：133 / 138
页数：6
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