Approximate molecular wave-functions for H2S, PH3, SiH4

被引：21

作者：

Cook, D. B. ^{[1
]}

Palmieri, P. ^{[1
]}

机构：

[1] Univ Sheffield, Dept Chem, Sheffield S10 2TN, S Yorkshire, England

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 04期

关键词：

D O I：

10.1016/0009-2614(69)80031-X

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：

A new method of combining Slater and Gaussian orbitals is applied to the calculation of MO and partially correlated-wave-functions for the hydrides of some second row atoms. Preliminary investigations of the contributions of d orbitals to the bonding and the problem of orbital localisation are presented.

引用

页码：219 / 222

页数：4

共 8 条

[1]

BOY DB, 1967, J CHEM PHYS, V46, P910

[2]

COOK DA, IN PRESS

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

COOK, DB ;

HOLLIS, PC ;

MCWEENY, R .

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

[4]

DELRE G, 1968, THEOR CHIM ACTA, V10, P13

[5] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[6]

KLESSINGER M, 1962, J CHEM PHYS, V37, P601

[7] X-RAY SCATTERING BY AGGREGATES OF BONDED ATOMS .3. THE BOND SCATTERING FACTOR - SIMPLE METHODS OF APPROXIMATION IN THE GENERAL CASE [J].

MCWEENY, R .

ACTA CRYSTALLOGRAPHICA, 1953, 6 (07) :631-637

[8] SOME RECENT ADVANCES IN DENSITY MATRIX THEORY [J].

MCWEENY, R .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :335-369

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