USE OF DISCONTINUOUS TRIAL FUNCTIONS IN COMPUTATION OF ELECTRONIC-STRUCTURE OF MOLECULES - CALCULATION OF ESCA SPECTRUM OF TETRATHIOFULVALENE (TTF)

被引：9

作者：

ANTOCI, S

机构：

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

[2] CNR,GRP NAZL STRUTTURA MAT,PAVIA,ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1975年 / 63卷 / 02期

关键词：

D O I：

10.1063/1.431392

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：697 / 701

页数：5

共 16 条

[1] CAPABILITY OF X ALPHA APPROXIMATION TO PREDICT STRUCTURE OF MOLECULES - APPLICATION TO WATER [J].

ANTOCI, S ;

MIHICH, L ;

NARDELLI, GF .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (03) :1245-1246

[2]

ANTOCI S, TO BE PUBLISHED

[3]

BENNETT BI, TO BE PUBLISHED

[4] CELLULAR METHOD AND CALCULATION OF MOLECULAR WAVEFUNCTIONS .1. GENERALIZED METHOD OF IMAGES [J].

FRICKER, HS ;

ANDERSON, PW .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) :5028-&

[5] CELLULAR METHOD AND CALCULATION OF MOLECULAR WAVEFUNCTIONS .2. APPLICATION TO ALKALI MOLECULES [J].

FRICKER, HS .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) :5034-&

[6]

Gleiter R., 1973, Journal of Electron Spectroscopy and Related Phenomena, V2, P207, DOI 10.1016/0368-2048(73)80012-X

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

JOHNSON, KH .

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

[8]

JOHNSON KM, UNPUBLISHED

[9] CRYSTAL-STRUCTURE OF 1-1 RADICAL CATION-RADICAL ANION SALT OF 2,2'-BIS-1,3-DITHIOLE (TTF) AND 7,7,8,8-TETRACYANOQUINODIMETHANE (TCNQ) [J].

KISTENMACHER, TJ ;

PHILLIPS, TE ;

COWAN, DO .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 1974, 30 (MAR15) :763-768

[10] VARIATIONAL METHODS FOR PERIODIC LATTICES [J].

KOHN, W .

PHYSICAL REVIEW, 1952, 87 (03) :472-481

← 1 2 →