SADDLE-POINTS OF INDEX-2 ON POTENTIAL-ENERGY SURFACES AND THEIR ROLE IN THEORETICAL REACTIVITY INVESTIGATIONS

被引:54
作者
HEIDRICH, D [1 ]
QUAPP, W [1 ]
机构
[1] KARL MARX UNIV,DEPT MATH,DDR-7010 LEIPZIG,GER DEM REP
来源
THEORETICA CHIMICA ACTA | 1986年 / 70卷 / 02期
关键词
D O I
10.1007/BF00532206
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
引用
收藏
页码:89 / 98
页数:10
相关论文
共 25 条
[1]  
[Anonymous], ASPEKTE KRAFTFELDREC
[2]   THE TOPOGRAPHY OF POTENTIAL-ENERGY SURFACES [J].
BASILEVSKY, MV .
CHEMICAL PHYSICS, 1982, 67 (03) :337-346
[3]   GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293
[4]   QUANTUM CHEMICAL CALCULATIONS FOR THE DETERMINATION OF THE MOLECULAR-STRUCTURE OF CONJUGATED COMPOUNDS .18. CRITICAL-EXAMINATION OF APPROXIMATE LCAO MO METHODS .1. REASONS FOR THE FAILURE OF THE CNDO AND INDO METHODS IN THEORETICAL CONFORMATIONAL-ANALYSIS OF CONJUGATED COMPOUNDS [J].
BIRNER, P ;
HOFMANN, HJ .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1982, 21 (05) :833-843
[5]   The activated complex in chemical reactions [J].
Eyring, H .
JOURNAL OF CHEMICAL PHYSICS, 1935, 3 (02) :107-115
[6]   MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .15. PROTONATION OF BENZENE [J].
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (20) :6901-&
[7]   QUANTUM CHEMICAL STUDIES ON MECHANISM OF ELECTROPHILE SUBSTITUTION .1. POTENTIAL HYPERSURFACES OF BENZENE-H+ SYSTEMS [J].
HEIDRICH, D ;
GRIMMER, M .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (05) :923-940
[8]  
HEIDRICH D, 1972, Z CHEM, V12, P67
[9]   EFFECT OF CORRELATION ENERGY ON STABILITY OF CLASSICAL AND NON-CLASSICAL STRUCTURES OF PROTONATED BENZENE [J].
HEIDRICH, D ;
HOBZA, P ;
CARSKY, P ;
ZAHRADNIK, R .
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1978, 43 (11) :3020-3023
[10]  
HEIDRICH D, 1977, TETRAHEDRON LETT, P3751