Suitable basis sets for accurate NMR chemical shift calculations: an application to in vivo studies of benzothiazole metabolites

被引：0

作者：

Philip E. Hoggan

机构：

[1] University Blaise Pascal 24 avenue des Landais,LASMEA, UMR 6602 CNRS

来源：

Interdisciplinary Sciences: Computational Life Sciences | 2009年 / 1卷

关键词：

Coulomb Sturmian basis; nodal structure; quantum chemistry; pesticides; biodegradation;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

This paper describes atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. The radial nodes are shown to be essential in obtaining accurate nuclear shielding tensors for NMR work.

引用

页码：99 / 107

页数：8

共 34 条

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