IMPOSITION OF GEOMETRICAL CONSTRAINTS ON POTENTIAL-ENERGY SURFACE WALKING PROCEDURES

被引：32

作者：

TAYLOR, H ^{[1
]}

SIMONS, J ^{[1
]}

机构：

[1] UNIV UTAH,DEPT CHEM,SALT LAKE CITY,UT 84112

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1985年 / 89卷 / 04期

关键词：

D O I：

10.1021/j100250a026

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：684 / 688

页数：5

共 11 条

[1] ON FINDING TRANSITION-STATES [J].

CERJAN, CJ ;

MILLER, WH .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) :2800-2806

[2] Some studies concerning rotating axes and polyatomic molecules [J].

Eckart, C .

PHYSICAL REVIEW, 1935, 47 (07) :552-558

[3]

Fletcher R., 1980, PRACTICAL METHODS OP, V1

[4] 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

[5] INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H- [J].

ISHIDA, K ;

MOROKUMA, K ;

KOMORNICKI, A .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (05) :2153-2156

[6] ABINITIO ANALYTICAL MOLECULAR GRADIENTS AND HESSIANS [J].

JORGENSEN, P ;

SIMONS, J .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (01) :334-357

[7] 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-&

[8]

PULAY P, 1977, MODERN THEORETICAL C, pCH4

[9] WALKING ON POTENTIAL-ENERGY SURFACES [J].

SIMONS, J ;

JORGENSEN, P ;

TAYLOR, H ;

OZMENT, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (15) :2745-2753

[10] USE OF CONSTRAINTS IN EVALUATION OF MOLECULAR STRAIN ENERGIES SPECIFIED BY EMPIRICAL VALENCE-FORCE POTENTIALS [J].

THOMAS, MW ;

EMERSON, D .

JOURNAL OF MOLECULAR STRUCTURE, 1973, 16 (03) :473-482

← 1 2 →