Ab initio UHF calculations of hyperfine coupling constants

被引：10

作者：

Claxton, T. A. ^{[1
]}

McWilliams, D. ^{[1
]}

Smith, N. A. ^{[1
]}

机构：

[1] Univ Leicester, Dept Chem, Leicester LE1 7RH, Leics, England

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 4卷 / 08期

关键词：

D O I：

10.1016/0009-2614(70)85027-8

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：

Ab initio UIIF calculations using a minimal basis set of orbitals for the radicals H2S-, H2S divided by, NH3 divided by, CH3, CH3- and NH2 predict the hyperfine coupling constants to all nuclei with a consistent accuracy if SCP atomic orbitals are used.

引用

页码：505 / 506

页数：2

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