ORBITAL CONTRIBUTIONS TO THE NUCLEAR SPIN-SPIN COUPLING-CONSTANTS OF MOLECULES

被引：25

作者：

LEE, WS ^{[1
]}

SCHULMAN, JM ^{[1
]}

机构：

[1] CUNY QUEENS COLL, DEPT CHEM, FLUSHING, NY 11367 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1979年 / 101卷 / 12期

关键词：

D O I：

10.1021/ja00506a008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper presents ab initio values for the “paramagnetic” orbital contributions J1b to the spin-spin coupling constants of the molecules methane, water, hydrogen fluoride, hydrogen cyanide, hydrogen isocyanide, acetylene, ethylene, ethane, acetonitrile, and methyl isocyanide. These values are compared with those obtained from previous semiempirical studies. © 1979, American Chemical Society. All rights reserved.

引用

页码：3182 / 3184

页数：3

共 22 条

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