A NEW EFFICIENT METHOD FOR LOCATING SADDLE POINTS

被引：53

作者：

BELL, S ^{[1
]}

CRIGHTON, JS ^{[1
]}

FLETCHER, R ^{[1
]}

机构：

[1] UNIV DUNDEE,DEPT MATH,DUNDEE DD1 4HN,SCOTLAND

来源：

CHEMICAL PHYSICS LETTERS | 1981年 / 82卷 / 01期

关键词：

D O I：

10.1016/0009-2614(81)85120-2

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

页码：122 / 126

页数：5

共 16 条

[1] POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR CHEMICAL F+H2-]FH+H .1. PRELIMINARY SURFACE [J].

BENDER, CF ;

SCHAEFER, HF ;

ONEIL, SV ;

PEARSON, PK .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (09) :4626-&

[2]

Broyden C. G., 1970, Journal of the Institute of Mathematics and Its Applications, V6, P222

[3]

Broyden C. G., 1970, J I MATH ITS APPL, V6, P76, DOI DOI 10.1093/IMAMAT/6.1.76

[4]

FLETCHER F, 1980, PRACTICAL METHODS OP, V1

[5] FUNCTION MINIMIZATION BY CONJUGATE GRADIENTS [J].

FLETCHER, R ;

REEVES, CM .

COMPUTER JOURNAL, 1964, 7 (02) :149-&

[6] POTENTIAL-ENERGY CHARACTERISTICS AND ENERGY PARTITIONING IN CHEMICAL-REACTIONS - ABINITIO MO STUDY OF 4-CENTERED ELIMINATION-REACTION CH3CH2F-]CH2=CH2+HF [J].

KATO, S ;

MOROKUMA, K .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (08) :3900-3914

[7] 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

[8] STRUCTURE OF TRANSITION-STATES IN ORGANIC REACTIONS - GENERAL THEORY AND AN APPLICATION TO CYCLOBUTENE-BUTADIENE ISOMERIZATION USING A SEMIEMPIRICAL MOLECULAR-ORBITAL METHOD [J].

MCIVER, JW ;

KOMORNIC.A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (08) :2625-&

[9] H+F2-]HF+F REACTION - AB-INITIO POTENTIAL-ENERGY SURFACE [J].

ONEIL, SV ;

PEARSON, PK ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (03) :1126-1131

[10] A NEW METHOD FOR MINIMISING A SUM OF SQUARES WITHOUT CALCULATING GRADIENTS [J].

PECKHAM, G .

COMPUTER JOURNAL, 1970, 13 (04) :418-&

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