SPECTRAL DENSITY ANALYSIS OF NUCLEAR SPIN-SPIN COUPLING .3. SCANNING MOLECULAR-ORBITAL STUDIES FOR 1JX-X IN X2HN,X=C,SI,N,P

被引：14

作者：

JANSEN, HB ^{[1
]}

MEEUWIS, A ^{[1
]}

PYYKKO, P ^{[1
]}

机构：

[1] ABO AKAD,DEPT PHYS CHEM,SF-20500 ABO,FINLAND

来源：

CHEMICAL PHYSICS | 1979年 / 38卷 / 02期

关键词：

D O I：

10.1016/0301-0104(79)85060-0

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：

Scanning molecular orbital (SMO) studies of 1JXX̄ coupling constants within a Hartree-Fock LCAO framework are reported for the molecules C2H4, C2H6, Si2H6, N2, N2H2, N2H4, P2H4, Li2 and F2. Only the Fermi contact term is considered. No d-functions are included. Satisfactory agreement with experiment is obtained for the C2Hn, compounds and Si2H6. The spectral density curve for the C2Hn series consist of a single peak at same SMO exponent α and same energy denominator ΔE for all n. This supports the hybridization argument. © 1979.

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页码：173 / 179

页数：7

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