LCAO REPRESENTATION OF X ALPHA-SW MOLECULAR-ORBITALS

被引：76

作者：

BURSTEN, BE ^{[1
]}

FENSKE, RF ^{[1
]}

机构：

[1] UNIV WISCONSIN,DEPT CHEM,MADISON,WI 53706

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 67卷 / 07期

关键词：

D O I：

10.1063/1.435280

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：3138 / 3145

页数：8

共 29 条

[1] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].

Baerends, E. J. ;

Ellis, D. E. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :41-51

[2] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .3. A HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR N2(X1SIGMAG+) AND N2+(X2SIGMAG+A 2PIU B2SIGMAU+) MOLECULAR IONS [J].

CADE, PE ;

SALES, KD ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) :1973-&

[3] CALCULATION OF ONE-ELECTRON PROPERTIES FROM X-ALPHA MULTIPLE-SCATTERING WAVEFUNCTIONS [J].

CASE, DA ;

KARPLUS, M .

CHEMICAL PHYSICS LETTERS, 1976, 39 (01) :33-38

[4] CALCULATION OF MOLECULAR ESCA SPECTRA BY MULTIPLE-SCATTERING X-ALPHA METHOD [J].

CONNOLLY, JW ;

SIEGBAHN, H ;

GELIUS, U ;

NORDLING, C .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (10) :4265-4277

[5] ELECTRONIC POPULATION ANALYSIS OF MOLECULAR WAVEFUNCTIONS [J].

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (09) :3320-&

[6]

EDISON HD, 1973, 1392 U WISC MATH RES

[7] Discrete variational method for the energy-band problem with general crystal potentials [J].

Ellis, D. E. ;

Painter, G. S. .

PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08) :2887-2898

[8] MULTIPLE-SCATTERING METHOD BASED ON OVERLAPPING ATOMIC SPHERES WITH APPLICATION TO TCNQ MOLECULE [J].

HERMAN, F ;

WILLIAMS, AR ;

JOHNSON, KH .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (09) :3508-3522

[9]

Herman F., 1963, ATOMIC STRUCTURE CAL

[10]

Hildebrand F. B., 1974, INTRO NUMERICAL ANAL

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