MODELING THE REACTION OH-+CO2-]HCO3(-) IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION - A COMBINED DENSITY-FUNCTIONAL CONTINUUM APPROACH

被引：14

作者：

DAVIDSON, MM ^{[1
]}

HILLIER, IH ^{[1
]}

HALL, RJ ^{[1
]}

BURTON, NA ^{[1
]}

机构：

[1] UNIV MANCHESTER,MANCHESTER COMP CTR,MANCHESTER M13 9PL,LANCS,ENGLAND

来源：

MOLECULAR PHYSICS | 1994年 / 83卷 / 02期

关键词：

D O I：

10.1080/00268979400101281

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：

Density functional theory methods combined with continuum models of solvation are used to predict the free energy profile of the reaction OH- + CO2 --> HCO3- in aqueous solution. A barrier to the reaction is predicted with a height in good agreement with experiment, in contrast to the gas phase situation. The strategy used here may thus be of value in modelling complex reactions in the condensed phase.

引用

页码：327 / 333

页数：7

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