A PROCEDURE FOR DETERMINING REACTION PATHS AND SADDLE POINTS

被引:10
作者
BALINT, I
BAN, MI
机构
关键词
D O I
10.1002/qua.560250405
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 ;
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页码:667 / 675
页数:9
相关论文
共 21 条
[1]   COMMENTS ON ENERGY MINIMIZATION IN SUBSPACES OF COORDINATES AND ON CHEMICAL HYSTERESIS [J].
BALINT, I ;
BAN, MI .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 24 (02) :161-167
[2]   OPTIMALLY CONDITIONED OPTIMIZATION ALGORITHMS WITHOUT LINE SEARCHES [J].
DAVIDON, WC .
MATHEMATICAL PROGRAMMING, 1975, 9 (01) :1-30
[3]  
DAVIDON WC, 1959, AEC ANL5990 RES DEV
[4]  
EISENHART LP, 1963, RIEMANNIAN GEOMETRY
[5]   A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION [J].
FLETCHER, R ;
POWELL, MJD .
COMPUTER JOURNAL, 1963, 6 (02) :163-&
[6]   A FORMULATION OF REACTION COORDINATE [J].
FUKUI, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) :4161-&
[7]  
FUKUI K, 1978, THEOR CHIM ACTA, V49, P321
[8]   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
[9]  
HALGREN TA, 1975, J AM CHEM SOC, V97, P1258