TRANSITION-STATES AND ENERGY BARRIERS FROM DENSITY-FUNCTIONAL STUDIES - REPRESENTATIVE ISOMERIZATION-REACTIONS

被引：17

作者：

ABASHKIN, Y ^{[1
]}

RUSSO, N ^{[1
]}

TOSCANO, M ^{[1
]}

机构：

[1] VNICPV,MOSCOW 117334,RUSSIA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 52卷 / 04期

关键词：

D O I：

10.1002/qua.560520403

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：

Three representative isomerization reactions (HNC --> HCN, CH3NC --> CH3CN, and N2H2 trans --> cis and sin) have been studied using both the LCGTO-LSD and LCGTO-NLSD density functional methods and employing a new algorithm for the search and the refinement of the transition-state structures. The inclusion of the nonlocal corrections and the use of large basis sets improve the reliability of the energetic parameters. Resuls are in good agreement with previous accurate first-principle computations and available experimental data. (C) 1994 John Wiley & Sons, Inc.

引用

页码：695 / 704

页数：10

共 47 条

[1]

ABACHKINE Y, 1994, J CHEM PHYS, V100

[2] THEORETICAL-STUDY OF CHEMICAL-REACTIONS USING DENSITY-FUNCTIONAL METHODS WITH NONLOCAL CORRECTIONS [J].