THE LOCAL DEFINITION OF THE OPTIMUM ASCENT PATH ON A MULTIDIMENSIONAL POTENTIAL-ENERGY SURFACE AND ITS PRACTICAL APPLICATION FOR THE LOCATION OF SADDLE POINTS

被引:94
作者
BASILEVSKY, MV
SHAMOV, AG
机构
关键词
D O I
10.1016/0301-0104(81)80170-X
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:347 / 358
页数:12
相关论文
共 34 条
[1]  
[Anonymous], 1966, GAS PHASE REACTION R
[2]   NATURAL COORDINATES FOR POLYATOMIC REACTIONS [J].
BASILEVSKY, MV .
CHEMICAL PHYSICS, 1977, 24 (01) :81-89
[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]  
BISHOF P, 1976, J AM CHEM SOC, V98, P6844
[5]   THERMAL ISOMERIZATION OF CYCLOBUTENE [J].
CARR, RW ;
WALTERS, WD .
JOURNAL OF PHYSICAL CHEMISTRY, 1965, 69 (03) :1073-&
[6]   CYCLISATION OF BUTADIENE BY CO-ROTATION AND BY DIS-ROTATION [J].
FELER, G .
THEORETICA CHIMICA ACTA, 1968, 12 (05) :412-&
[7]   A FORMULATION OF REACTION COORDINATE [J].
FUKUI, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) :4161-&
[8]   CONSTITUENT ANALYSIS OF POTENTIAL GRADIENT ALONG A REACTION COORDINATE - METHOD AND AN APPLICATION TO CH4 + T REACTION [J].
FUKUI, K ;
KATO, S ;
FUJIMOTO, H .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (01) :1-7
[9]  
Glasstone S, 1941, THEORY RATE PROCESSE
[10]   SYNCHRONOUS-TRANSIT METHOD FOR DETERMINING REACTION PATHWAYS AND LOCATING MOLECULAR TRANSITION-STATES [J].
HALGREN, TA ;
LIPSCOMB, WN .
CHEMICAL PHYSICS LETTERS, 1977, 49 (02) :225-232