APPROXIMATE CALCULATION OF DIAMAGNETIC SUSCEPTIBILITIES

被引：16

作者：

BLEY, WR

机构：

[1] Physikalisches Institut der Karl-Marx-Universität, Leipzig

来源：

MOLECULAR PHYSICS | 1969年 / 16卷 / 03期

关键词：

D O I：

10.1080/00268976900100351

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 perturbed Hartree-Fock theory in the presence of a uniform magnetic field is formulated using gauge-invariant atomic orbitals. Approximations proposed by Pople's MO theory of diamagnetism are introduced. CNDO and INDO SCF molecular orbitals serve as zero-order wavefunctions. The method is tested on diatomic molecules. © 1969 Taylor and Francis Group, LLC.

引用

页码：303 / &

共 8 条

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DELAVEGA, JR
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[2] MAGNETIC PROPERTIES OF BF AND BH MOLECULES
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[3] LIPSCOMB WN, 1966, ADVANCES MAGNETIC RE, V2
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[5] MUSHER JI, 1966, ADVANCES MAGNETIC RE, V2
[6] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .5. INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP
POPLE, JA
BEVERIDGE, DL
DOBOSH, PA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) : 2026 - +
[7] MOLECULAR-ORBITAL THEORY OF DIAMAGNETISM .1. AN APPROXIMATE LCAO SCHEME
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (01) : 53 - &
[8] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS
POPLE, JA
SEGAL, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) : 3289 - &

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