EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4

被引：368

作者：

AVERILL, FW

ELLIS, DE

机构：

[1] NORTHWESTERN UNIV,DEPT MAT SCI,EVANSTON,IL 60201

[2] NORTHWESTERN UNIV,DEPT PHYS,EVANSTON,IL 60201

来源：

JOURNAL OF CHEMICAL PHYSICS | 1973年 / 59卷 / 12期

关键词：

D O I：

10.1063/1.1680020

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：6412 / 6418

页数：7

共 15 条

[1] ELECTRONIC STATES AS LINEAR COMBINATIONS OF MUFFIN-TIN ORBITALS [J].

ANDERSEN, OK ;

KASOWSKI, RV .

PHYSICAL REVIEW B, 1971, 4 (04) :1064-&

[2] 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

[3] MOSSBAUER HYPERFINE INTERACTIONS IN TETRAHEDRAL FE(3) IONS [J].

EDWARDS, PR ;

JOHNSON, CE .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (01) :211-&

[4] 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

[5]

Herman F., 1963, ATOMIC STRUCTURE CAL

[6]

Johnson K. H., 1973, ADV QUANTUM CHEM, V7, P143

[7] CHEMICAL BONDING OF A MOLECULAR TRANSITION-METAL ION IN A CRYSTALLINE ENVIRONMENT [J].

JOHNSON, KH ;

SMITH, FC .

PHYSICAL REVIEW B, 1972, 5 (03) :831-&

[8]

JOHNSON KH, 1967, INT J QUANTUM CHEM, V1, P361

[9]

JOHNSON KH, 1971, INT J QUANTUM CHEM, V4, P153

[10] COMBINED KORRINGA-KOHN-ROSTOKER-DISCRETE-VARIATIONAL METHOD FOR ELECTRONIC-STRUCTURE OF CRYSTALS AND MOLECULES WITH GENERAL POTENTIALS [J].

PAINTER, GS .

PHYSICAL REVIEW B, 1973, 7 (08) :3520-3526

← 1 2 →