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
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
收藏
页码:99 / 107
页数:8
相关论文
共 34 条