DETERMINATION OF THE LOWEST ENERGY POINT ON THE CROSSING SEAM BETWEEN 2 POTENTIAL SURFACES USING THE ENERGY GRADIENT

被引：232
作者：
KOGA, N
MOROKUMA, K
机构：
来源：
CHEMICAL PHYSICS LETTERS | 1985年 / 119卷 / 05期
关键词：
D O I：
10.1016/0009-2614(85)80436-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：371 / 374
页数：4
相关论文
共 14 条
[1]   A NEW EFFICIENT METHOD FOR LOCATING SADDLE POINTS [J].
BELL, S ;
CRIGHTON, JS ;
FLETCHER, R .
CHEMICAL PHYSICS LETTERS, 1981, 82 (01) :122-126
[2]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[3]  
BINKLEY JS, 1980, QCPE, V11, P406
[4]   ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].
BROOKS, BR ;
LAIDIG, WD ;
SAXE, P ;
GODDARD, JD ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653
[5]   ON FINDING TRANSITION-STATES [J].
CERJAN, CJ ;
MILLER, WH .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) :2800-2806
[6]  
Fletcher R., 1981, PRACTICAL METHODS OP
[7]   THE PATH OF CHEMICAL-REACTIONS - THE IRC APPROACH [J].
FUKUI, K .
ACCOUNTS OF CHEMICAL RESEARCH, 1981, 14 (12) :363-368
[8]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .22. SMALL SPLIT-VALENCE BASIS-SETS FOR 2ND-ROW ELEMENTS [J].
GORDON, MS ;
BINKLEY, JS ;
POPLE, JA ;
PIETRO, WJ ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (10) :2797-2803
[9]   A THEORETICAL-STUDY ON THE MECHANISM OF ELECTRONIC TO VIBRATIONAL-ENERGY TRANSFER IN HG(3P)+CO COLLISIONS [J].
KATO, S ;
JAFFE, RL ;
KOMORNICKI, A ;
MOROKUMA, K .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4567-4580
[10]   REACTION PATHS ON MULTIDIMENSIONAL ENERGY HYPERSURFACES [J].
MULLER, K .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1980, 19 (01) :1-13
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