CALCULATION OF THE NUCLEAR-SPIN SPIN COUPLING-CONSTANTS .6. MANY-BODY PERTURBATION THEORETIC CALCULATION OF ELECTRON CORRELATION EFFECT

被引：13

作者：

FUKUI, H

MIURA, K

MATSUDA, H

机构：

[1] Kitami Institute of Technology, Kitami 090

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 01期

关键词：

D O I：

10.1063/1.460371

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 Fermi-contact contributions to the nuclear spin-spin coupling constants are computed for four first-row hydrides, i.e., HF, H20, NH3, and CH4 using the finite perturbation many-body perturbation theory (FP-MBPT) through the second order in the electron correlation correction. The calculated values of J(XH) (X = O,N,C) yield reasonable results, but the calculation for J(FH) and the geminal J(HH) (in H20, NH3, and CH4) presents too large values.

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页码：533 / 536

页数：4

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