THEORETICAL-STUDY OF THE BOND-DISSOCIATION ENERGIES OF METHANOL

被引：55

作者：

BAUSCHLICHER, CW ^{[1
]}

LANGHOFF, SR ^{[1
]}

WALCH, SP ^{[1
]}

机构：

[1] ELORET INST,SUNNYVALE,CA 94087

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 01期

关键词：

D O I：

10.1063/1.462480

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：

We present a theoretical study of the bond dissociation energies (D0) for H2O and CH3OH. The C-H and O-H bond energies are computed accurately with the modified coupled-pair functional (MCPF) method using a large basis set. For these bonds, an accuracy of +/- 2 kcal/mol is achieved, which is consistent with the C-H and C-C single bond energies of other molecules. The C-O bond is much more difficult to compute accurately because it requires higher levels of correlation treatment and more extensive one-particle basis sets.

引用

页码：450 / 454

页数：5

共 27 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].