ARE ATOMS INTRINSIC TO MOLECULAR ELECTRONIC WAVEFUNCTIONS .1. THE FORS MODEL

被引：549

作者：

RUEDENBERG, K ^{[1
]}

SCHMIDT, MW ^{[1
]}

GILBERT, MM ^{[1
]}

ELBERT, ST ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011

来源：

CHEMICAL PHYSICS | 1982年 / 71卷 / 01期

关键词：

D O I：

10.1016/0301-0104(82)87004-3

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：41 / 49

页数：9

共 33 条

[1] EVEN-TEMPERED ATOMIC ORBITALS .6. OPTIMAL ORBITAL EXPONENTS AND OPTIMAL CONTRACTIONS OF GAUSSIAN PRIMITIVES FOR HYDROGEN, CARBON, AND OXYGEN IN MOLECULES [J].

BARDO, RD ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :918-931

[2]

BOBROWICZ FW, 1977, METHODS ELECTRONIC S, pCH4

[3] ELECTRONIC REARRANGEMENTS DURING CHEMICAL-REACTIONS .2. PLANAR DISSOCIATION OF ETHYLENE [J].

CHEUNG, LM ;

SUNDBERG, KR ;

RUEDENBERG, K .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 16 (05) :1103-1139

[4]

CHEUNG LM, 1975, THESIS IOWA STATE U

[5]

DOMBEK MG, 1977, THESIS IOWA STATE U

[6] GENERALIZED VALENCE BOND CALCULATIONS ON GROUND-STATE (X1-SIGMA+(G) OF NITROGEN [J].

DUNNING, TH ;

CARTWRIGHT, DC ;

HUNT, WJ ;

HAY, PJ ;

BOBROWICZ, FW .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (11) :4755-4766

[7] CONCERTED DIHYDROGEN EXCHANGE BETWEEN ETHANE AND ETHYLENE - SCF AND FORS CALCULATIONS OF THE BARRIER [J].

FELLER, DF ;

SCHMIDT, MW ;

RUEDENBERG, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (04) :960-967

[8] SYSTEMATIC-APPROACH TO EXTENDED EVEN-TEMPERED ORBITAL BASES FOR ATOMIC AND MOLECULAR CALCULATIONS [J].

FELLER, DF ;

RUEDENBERG, K .

THEORETICA CHIMICA ACTA, 1979, 52 (03) :231-251

[9] SELF-CONSISTENT PROCEDURES FOR GENERALIZED VALENCE BOND WAVEFUNCTIONS - APPLICATIONS H-3, BH, H2O, C2H6, AND O2 [J].

HUNT, WJ ;

HAY, PJ ;

GODDARD, WA III .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (02) :738-+

[10]

JOHNSON RP, 1981, J AM CHEM SOC, V103, P3244, DOI 10.1021/ja00402a002

← 1 2 3 4 →