SEARCH FOR SADDLE POINTS OF ENERGY HYPERSURFACES USING A MULTIDIMENSIONAL SPACE OF GUIDING COORDINATES

被引:10
作者
BALINT, I [1 ]
BAN, MI [1 ]
机构
[1] ATTILA JOZSEF UNIV,INST GEN & PHYS CHEM,H-6701 SZEGED,HUNGARY
来源
THEORETICA CHIMICA ACTA | 1983年 / 63卷 / 03期
关键词
D O I
10.1007/BF00569250
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:255 / 268
页数:14
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共 47 条
[21]   REACTION ERGODOGRAPHY - METHANE-TRITIUM REACTION [J].
KATO, S ;
FUKUI, K .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (20) :6395-6397
[22]   EFFICIENT DETERMINATION AND CHARACTERIZATION OF TRANSITION-STATES USING ABINITIO METHODS [J].
KOMORNICKI, A ;
ISHIDA, K ;
MOROKUMA, K ;
DITCHFIELD, R ;
CONRAD, M .
CHEMICAL PHYSICS LETTERS, 1977, 45 (03) :595-602
[23]   RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS [J].
MCIVER, JW ;
KOMORNICKI, A .
CHEMICAL PHYSICS LETTERS, 1971, 10 (03) :303-+
[25]  
MCIVER JW, 1974, J AM CHEM SOC, V96, P5798
[26]   REACTIVE DOMAINS OF ENERGY HYPERSURFACES AND THE STABILITY OF MINIMUM ENERGY REACTION PATHS [J].
MEZEY, PG .
THEORETICA CHIMICA ACTA, 1980, 54 (02) :95-111
[27]   CATCHMENT REGION PARTITIONING OF ENERGY HYPERSURFACES .1. [J].
MEZEY, PG .
THEORETICA CHIMICA ACTA, 1981, 58 (04) :309-330
[28]  
MEZEY PG, 1977, PROGR THEORETICAL OR, V2, P127
[29]   LOCATION OF SADDLE POINTS AND MINIMUM ENERGY PATHS BY A CONSTRAINED SIMPLEX OPTIMIZATION PROCEDURE [J].
MULLER, K ;
BROWN, LD .
THEORETICA CHIMICA ACTA, 1979, 53 (01) :75-93
[30]   COMPUTATIONAL EXPERIENCE WITH QUADRATICALLY CONVERGENT MINIMISATION METHODS [J].
MURTAGH, BA ;
SARGENT, RWH .
COMPUTER JOURNAL, 1970, 13 (02) :185-&