COMPUTER CONSTRUCTION OF REACTION-MECHANISMS

被引：2
|
作者：
JOHNSON, BG [1 ]
CORIO, PL [1 ]
机构：
[1] UNIV KENTUCKY,DEPT CHEM,LEXINGTON,KY 40506
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 46期
关键词：
D O I：
10.1021/j100148a042
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：
A method is given for the computer construction of all possible reaction mechanisms without reentrant steps. The maximum molecularity may be set at any desired value, and all possible mechanisms consistent with this choice are then constructed. The reaction components must be specified, but the procedure is otherwise independent of the energy and physical states of the components. It is assumed that the reaction occurs in a closed system, but as no assumption is made regarding the energy, the reaction need not occur isothermally.
引用
收藏
页码：12100 / 12105
页数：6
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