DETERMINATION AND CHARACTERIZATION OF A TRANSITION STRUCTURE FOR WATER-FORMALDEHYDE ADDITION

被引：44

作者：

SPANGLER, D

WILLIAMS, IH

MAGGIORA, GM

机构：

[1] UNIV KANSAS, DEPT CHEM, LAWRENCE, KS 66045 USA

[2] UNIV KANSAS, DEPT BIOCHEM, LAWRENCE, KS 66045 USA

[3] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, NRCC, BERKELEY, CA 94720 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1983年 / 4卷 / 04期

关键词：

D O I：

10.1002/jcc.540040411

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：524 / 541

页数：18

共 68 条

[1] NITROSOMETHANE AND ITS NITRONE AND OXIME ISOMERS - A THEORETICAL-STUDY OF 1,2-INTRAMOLECULAR AND 1,3-INTRAMOLECULAR HYDROGEN SHIFTS [J].

ADENEY, PD ;

BOUMA, WJ ;

RADOM, L ;

RODWELL, WR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (12) :4069-4074

[2] GAS-PHASE NUCLEOPHILIC DISPLACEMENT-REACTIONS OF NEGATIVE-IONS WITH CARBONYL-COMPOUNDS [J].

ASUBIOJO, OI ;

BRAUMAN, JI .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (14) :3715-3724

[3]

Bell R. P., 1966, ADV PHYS ORG CHEM, P1, DOI DOI 10.1016/S0065-3160(08)60351-2

[4] A NEW EFFICIENT METHOD FOR LOCATING SADDLE POINTS [J].

BELL, S ;

CRIGHTON, JS ;

FLETCHER, R .

CHEMICAL PHYSICS LETTERS, 1981, 82 (01) :122-126

[5] ABINITIO COMPUTATION OF FORCE CONSTANTS .6. APPLICATIONS OF FORCE RELAXATION METHOD FOR GEOMETRY OPTIMIZATION [J].

BERNARDI, F ;

SCHLEGEL, HB ;

TONACHINI, G .

JOURNAL OF MOLECULAR STRUCTURE, 1978, 48 (02) :243-248

[6]

BROYDEN CG, 1970, MATH COMPUT, V24, P365, DOI 10.1090/S0025-5718-1970-0279993-0

[7]

BROYDEN CG, 1965, MATH COMPUT, V19, P557

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

CERJAN, CJ ;

MILLER, WH .

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

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[10] NEAR HARTREE-FOCK CALCULATIONS ON GROUND STATE OF WATER MOLECULE - ENERGIES, IONIZATION POTENTIALS, GEOMETRY, FORCE CONSTANTS, AND ONE-ELECTRON PROPERTIES [J].

DUNNING, TH ;

AUNG, S ;

PITZER, RM .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (12) :5044-+

← 1 2 3 4 5 6 7 →