A new type of wavefunction for BH

被引：18

作者：

Blint, R. J. ^{[1
]}

Goddard, W. A., III ^{[1
]}

Ladner, R. C. ^{[1
]}

机构：

[1] CALTECH, Arthur Amos Noyes Lab Chem Phys, Pasadena, CA 91109 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 05期

关键词：

D O I：

10.1016/0009-2614(70)85147-8

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：

The wavefunctions of BH have been obtained using a generalization of the valence bond and Hartree-Fock methods known as the Spin-Coupling Optimized GI (SOGI) method. The shapes of the bonding and especially the nonbonding orbitals are discussed as are several properties of the molecule.

引用

页码：302 / 306

页数：5

共 16 条

[11] KAHN LR, UNPUB
[12] SPIN-OPTIMIZED SELF-CONSISTENT FIELD WAVE FUNCTIONS
KALDOR, U
HARRIS, FE
[J]. PHYSICAL REVIEW, 1969, 183 (01): : 1 - &
[13] IMPROVED QUANTUM THEORY OF MANY-ELECTRON SYSTEMS .V. SPIN-COUPLING OPTIMIZED GI METHOD
LADNER, RC
GODDARD, WA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (03) : 1073 - &
[14] ELECTRONIC STRUCTURE OF LIH ACCORDING TO A GENERALIZATION OF VALENCE-BOND METHOD
PALKE, WE
GODDARD, WA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (10) : 4524 - &
[15] PAULING L, 1935, INTRO QUANTUM MECH
[16] Slater J. C., 1963, ELECT STRUCTURE MOL

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