VALENCE-ELECTRON-ONLY CALCULATIONS OF ELECTRONIC-STRUCTURE

被引：67

作者：

KLEINER, M ^{[1
]}

MCWEENY, R ^{[1
]}

机构：

[1] UNIV SHEFFIELD,DEPT CHEM,SHEFFIELD S3 7HF,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1973年 / 19卷 / 04期

关键词：

D O I：

10.1016/0009-2614(73)85129-2

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：476 / 479

页数：4

共 11 条

[1] Pseudopotential calculations of alkali interactions [J].

Bardsley, J. N. .

CHEMICAL PHYSICS LETTERS, 1970, 7 (05) :517-520

[2] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].

CLEMENTI, E ;

RAIMONDI, DL .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&

[3] SIMPLE BASIS SET FOR MOLECULAR WAVEFUNCTIONS CONTAINING FIRST- + SECOND-ROW ATOMS [J].

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (07) :1944-&

[4] THEORETICAL ANALYSIS OF ELECTRONIC STRUCTURE AND MOLECULAR PROPERTIES OF ALKALI HALIDES .3. SODIUM CHLORIDE [J].

MATCHA, RL .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (01) :335-&

[5]

McWeeny R., 1969, METHODS MOL QUANTUM

[6]

MCWEENY R, 1961, 59 UPPS U QUANT CHEM

[7] RECALCULATION OF FORMALDEHYDE WAVE FUNCTIONS [J].

NEWTON, MD ;

PALKE, WE .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (06) :2329-&

[8]

OHRN Y, 1966, ARK PHYSIK, V31, P761

[9]

OHRN Y, 1961, 60 UPPS U QUANT CHEM

[10] STUDY OF 2-CENTER INTEGRALS USEFUL IN CALCULATIONS ON MOLECULAR STRUCTURE .3. UNIFIED TREATMENT OF THE HYBRID, COULOMB, AND ONE-ELECTRON INTEGRALS [J].

RUEDENBERG, K ;

ROOTHAAN, CCJ ;

JAUNZEMIS, W .

JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (02) :201-220

← 1 2 →