A SCF-MO calculation on nickel hexafluoride in a Gaussian basis

被引：7

作者：

Hollister, C.

Mosisowitz, Jules W.

Basch, Harold

机构：

[1] NYU, Dept Chem, New York, NY 10003 USA

[2] Ford Motor Co, Sci Lab, Dearborn, MI 48121 USA

来源：

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

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(69)80020-5

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 SCF-MO calculation has been performed on nickel hexafluoride in a basis of contracted Gaussian functions. All electrons have been included and all multicenter integrals accurately calculated. The crystal field splitting and hyperfine interaction parameters have been investigated.

引用

页码：185 / 186

页数：2

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ANDERSON PW, 1963, SOLID STATE PHYS, V1

[2]

BASCH H, IN PRESS SIGMA MOL O

[3]

ELLIS DE, 1969, IN PRESS PHYS REV

[4]

Froese C, 1957, MATH P CAMB PHILOS S, V53, P206, DOI [10.1017/S0305004100032138, DOI 10.1017/S0305004100032138]

[5] COVALENT BONDING AND MAGNETIC PROPERTIES OF TRANSITION METAL IONS [J].

OWEN, J ;

THORNLEY, JH .

REPORTS ON PROGRESS IN PHYSICS, 1966, 29 :675-&

[6] COVALENCY EFFECTS IN KNIF3 .3. THEORETICAL STUDIES [J].

SUGANO, S ;

SHULMAN, RG .

PHYSICAL REVIEW, 1963, 130 (02) :517-+

[7]

Watson R. E., 1967, HYPERFINE INTERACT, P53

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