CAPABILITY OF X ALPHA APPROXIMATION TO PREDICT STRUCTURE OF MOLECULES - APPLICATION TO WATER

被引：4

作者：

ANTOCI, S

MIHICH, L

NARDELLI, GF

机构：

[1] UNIV PAVIA, IST FIS, PAVIA, ITALY

[2] CONSIGLIO NAZL RICERCHE, GRP NAZL STRUTTURA MAT, PAVIA, ITALY

[3] POLITECN MILAN, IST FIS, MILAN, ITALY

[4] CONSIGLIO NAZL RICERCHE, GRP NAZL STRUTTURA MAT, MILAN, ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1974年 / 61卷 / 03期

关键词：

D O I：

10.1063/1.1682003

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：1245 / 1246

页数：2

共 12 条

[1]

ANTOCI S, TO BE PUBLISHED

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

CONNOLLY, JW ;

SABIN, JR .

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

[3] LOCAL EXCHANGE-CORRELATION POTENTIALS [J].

HEDIN, L ;

LUNDQVIST, BI ;

LUNDQVIST, S .

SOLID STATE COMMUNICATIONS, 1971, 9 (09) :537-+

[4] SINGLE-CENTER EXPANSIONS FOR ONE-ELECTRON SYSTEMS - H-2+ [J].

HOWELL, KM ;

SHULL, H .

JOURNAL OF CHEMICAL PHYSICS, 1959, 30 (03) :627-633

[5] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[6] COMPOSITE WAVE VARIATIONAL METHOD FOR SOLUTION OF ENERGY-BAND PROBLEM IN SOLIDS [J].

SCHLOSSER, H ;

MARCUS, PM .

PHYSICAL REVIEW, 1963, 131 (06) :2529-&

[7] OPTIMIZATION OF STATISTICAL EXCHANGE PARAMETER-ALPHA FOR FREE ATOMS H THROUGH NB [J].

SCHWARZ, K .

PHYSICAL REVIEW B-SOLID STATE, 1972, 5 (07) :2466-&

[8]

Siegbahn K., 1969, ESCA APPL FREE MOL

[9]

Slater J.C., 1972, ADV QUANTUM CHEM, V6, P1, DOI [10.1016/S0065-3276(08)60541- 9, DOI 10.1016/S0065-3276(08)60541-9]

[10] A SIMPLIFICATION OF THE HARTREE-FOCK METHOD [J].

SLATER, JC .

PHYSICAL REVIEW, 1951, 81 (03) :385-390

← 1 2 →