PSEUDOPOTENTIAL SCF METHOD FOR VALENCE-ONLY MOLECULAR CALCULATIONS

被引：49

作者：

COFFEY, P ^{[1
]}

EWIG, CS ^{[1
]}

VANWAZER, JR ^{[1
]}

机构：

[1] VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1975年 / 97卷 / 07期

关键词：

D O I：

10.1021/ja00840a005

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1656 / 1662

页数：7

共 45 条

[1] AN EXTENSION OF PHILLIPS SYSTEM OF C2 AND A SURVEY OF C2 STATES [J].

BALLIK, EA ;

RAMSAY, DA .

ASTROPHYSICAL JOURNAL, 1963, 137 (01) :84-&

[2] RYDBERG STATES OF DIATOMIC AND POLYATOMIC MOLECULES USING MODEL POTENTIALS [J].

BETTS, T ;

MCKOY, V .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (01) :113-&

[3] CONTRIBUTION OF CORE POLARIZATION TO THE COHESIVE ENERGIES OF THE ALKALI METALS [J].

CALLAWAY, J .

PHYSICAL REVIEW, 1957, 106 (05) :868-874

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

CLEMENTI, E ;

RAIMONDI, DL .

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

[5] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS .2. ATOMS WITH 37 TO 86 ELECTRONS [J].

CLEMENTI, E ;

RAIMONDI, DL ;

REINHARDT, WP .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) :1300-+

[6] APPROXIMATE AB INITIO CALCULATIONS ON POLYATOMIC MOLECULES [J].

COOK, DB ;

HOLLIS, PC ;

MCWEENY, R .

MOLECULAR PHYSICS, 1967, 13 (06) :553-&

[7] Molecular wave functions for lithium [J].

Coulson, CA ;

Duncanson, WE .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1943, 181 (A987) :0378-0386

[8] CALCULATION OF SOME ELECTRONIC ENERGY LEVELS OF SULFUR HEXAFLUORIDE [J].

DUNCAN, ABF .

JOURNAL OF CHEMICAL PHYSICS, 1952, 20 (06) :951-960

[9]

FISCHER I, 1952, ARK FYS, V5, P349

[10]

GOMBAS P, 1970, INT J QUANTUM CHEM, V4, P603

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