ON THE C-H BOND-DISSOCIATION ENERGY OF ACETYLENE

被引：44

作者：

MONTGOMERY, JA ^{[1
]}

PETERSSON, GA ^{[1
]}

机构：

[1] WESLEYAN UNIV,HALL ATWATER LABS CHEM,MIDDLETOWN,CT 06457

来源：

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

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(90)85105-L

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：

Ab initio calculations, including extrapolation to the complete basis set limit, are reported for the CH bond dissociation energy of acetylene. These calculations, which have a rms error of 0.51 kcal/mol per bond for the atomization energies of 13 well-known molecules, give D0(H-CCH) = 131.54 kcal/mol, in good agreement with previous results, but about 5 kcal/mol above the recent measurement of Green, Kinsey and Field (D0 ≤ 126.647 ± 0.002 kcal/mol), and that of Segall, Lavi, Wen and Wittig (D0 = 127 ± 1.5 kcal/mol). The electron affinity of CCH is calculated to be within 0.18 kcal/mol of the recent measurement of Ervin et al. (2.969 ± 0.010 eV). © 1990.

引用

页码：75 / 78

页数：4

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