IMPROVED POTENTIAL REPRESENTATIONS IN THE DISCRETE-VARIATIONAL LOCAL-EXCHANGE METHOD - THE ELECTRONIC-STRUCTURES OF BENZENE AND PARA-XYLENE

被引：15

作者：

DORIS, KA

DELLEY, B

RATNER, MA

MARKS, TJ

ELLIS, DE

机构：

[1] NORTHWESTERN UNIV,DEPT CHEM,EVANSTON,IL 60201

[2] NORTHWESTERN UNIV,MAT RES CTR,EVANSTON,IL 60201

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1984年 / 88卷 / 14期

关键词：

D O I：

10.1021/j150658a049

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：3157 / 3159

页数：3

共 21 条

[1] LOCAL DENSITY CALCULATIONS ON SILICON-CONTAINING MOLECULES .1. SILYL CHLORIDES [J].

ANDERSEN, PR ;

ELLIS, DE ;

RATNER, MA .

CHEMICAL PHYSICS, 1979, 41 (1-2) :209-219

[2] INTRAMOLECULAR ELECTRON LOCALIZATION AND LOCAL-DENSITY CALCULATIONS ON SILICON-CONTAINING MOLECULES - TETRAMETHYLSILANE AND HEXAMETHYLDISILANE [J].

BERKOVITCHYELLIN, Z ;

ELLIS, DE ;

RATNER, MA .

CHEMICAL PHYSICS, 1981, 62 (1-2) :21-35

[3]

BERKOWITZ J, 1979, PHOTOABSORPTION PHOT, P311

[4] APPLICATION OF CHI-ALPHA MULTIPLE-SCATTERING THEORY TO PLANAR ORGANIC-MOLECULES - ONE-ELECTRON PROPERTIES AND IONIZATION-POTENTIALS OF BENZENE, PYRIDINE, PYRAZINE, PYRROLE, AND IMIDAZOLE [J].

CASE, DA ;

COOK, M ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (07) :3294-3313

[5] ELECTRONIC-STRUCTURE CALCULATIONS USING THE X-ALPHA METHOD [J].

CASE, DA .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1982, 33 :151-171

[6]

CILIBERTO E, UNPUB

[7] EFFICIENT AND ACCURATE EXPANSION METHODS FOR MOLECULES IN LOCAL DENSITY MODELS [J].

DELLEY, B ;

ELLIS, DE .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) :1949-1960

[8] MODELS FOR PI-PI INTERACTIONS IN MOLECULAR-METALS - IONIZATION ENERGIES, ELECTRONIC-STRUCTURE, AND THROUGH-SPACE THROUGH-BOND INTERACTIONS IN [2.2]PARACYCLOPHANE - A HARTREE-FOCK-SLATER STUDY [J].

DORIS, KA ;

ELLIS, DE ;

RATNER, MA ;

MARKS, TJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (09) :2491-2497

[9] THE ELECTRONIC-STRUCTURE OF POLY(PARA-XYLYLENE) [J].

DUKE, CB ;

BIGELOW, RW ;

DILKS, A ;

PATON, A ;

SALANECK, WR ;

THOMAS, HR .

CHEMICAL PHYSICS LETTERS, 1981, 83 (02) :255-258

[10] THE ELECTRONIC-STRUCTURE OF POLYPHENYLS AND POLY(PARA-PHENYLENE) [J].

FORD, WK ;

DUKE, CB ;

PATON, A .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4734-4742

← 1 2 3 →