CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .1. GENERAL THEORY

被引：87

作者：

DANESE, JB ^{[1
]}

CONNOLLY, JW ^{[1
]}

机构：

[1] UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611

来源：

JOURNAL OF CHEMICAL PHYSICS | 1974年 / 61卷 / 08期

关键词：

D O I：

10.1063/1.1682462

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：3063 / 3070

页数：8

共 28 条

[1] Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].

Baerends, E. J. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :52-59

[2] LOCAL EXCHANGE APPROXIMATION AND VIRIAL THEOREM [J].

BERRONDO, M ;

GOSCINSKI, O .

PHYSICAL REVIEW, 1969, 184 (01) :10-+

[3] TOTAL ENERGY IN MULTIPLE-SCATTERING FORMALISM - APPLICATION TO WATER MOLECULE [J].

CONNOLLY, JW ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5529-&

[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] CALCULATION OF IONIZATION ENERGIES OF SULPHUR HEXAFLUORIDE MOLECULE BY MULTIPLE SCATTERING METHOD [J].

CONNOLLY, JW ;

JOHNSON, KH .

CHEMICAL PHYSICS LETTERS, 1971, 10 (05) :616-&

[6]

DANESE JB, 1973, THESIS U FLORIDA

[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] USE OF GENERAL POTENTIALS IN BAND STRUCTURE CALCULATION [J].

EVANS, R ;

KELLER, J .

JOURNAL OF PHYSICS PART C SOLID STATE PHYSICS, 1971, 4 (18) :3155-&

[9] MULTIPLE-SCATTERING MODEL FOR POLYATOMIC MOLECULES [J].

JOHNSON, KH .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (08) :3085-&

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

JOHNSON, KH ;

SMITH, FC .

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

← 1 2 3 →