Calculation of nuclear magnetic resonance shielding constants using potential-based methods

被引：23
|
作者：
Cohen, AJ [1 ]
Wu, Q [1 ]
Yang, WT [1 ]
机构：
[1] Duke Univ, Dept Chem, Durham, NC 27708 USA
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 1-3期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/j.cplett.2004.09.112
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：
We present the calculation of nuclear magnetic resonance shielding constants using a range of different methods. In particular we examine two new methods proposed by Yang and Wu which are based on the Kohn-Sham potential. The first is a method which reproduces an accurate input density (WY) and the second is an implementation of the optimised effective potential method. We find that these methods give results which are very similar to each other and when the methods are applied to a hybrid functional (e.g. B3LYP) we obtain good agreement with experiment. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：84 / 88
页数：5
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