ABINITIO C-13 SHIELDING PARAMETERS IN ACETYLENE CLUSTERS

被引：2

作者：

CRAW, JS

NASCIMENTO, MAC

机构：

[1] Instituto de Química, Departamento de Físico-Química, Universidade Federal do Rio de Janeiro, Cidade Universitaria, CT Bloco A, Rio de Janeiro

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 172卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(90)85400-7

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 coupled Hartree-Fock method has been used to calculate ab initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and the trimer. This is mainly due to increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer and the trimer. © 1990.

引用

页码：265 / 270

页数：6

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