Nuclear quantum effects on molecular magnetic properties

被引：10
|
作者：
Kita, Yukiumi
Tachikawa, Masanori [1 ]
机构：
[1] Yokohama City Univ, Quantum Chem Div, Kanazawa Ku, Yokohama, Kanagawa 2360027, Japan
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 912卷 / 1-3期
关键词：
NMR; Chemical shift; Multi-component molecular orbital; Nuclear quantum effect; CALCULATED NMR SHIELDINGS; ELECTRON CORRELATION; ORBITAL THEORY; WAVE-FUNCTIONS; FLUCTUATIONS; BULLVALENE; PARAMETERS; ETHYLENE; TENSORS; SYSTEM;
D O I：
10.1016/j.theochem.2009.01.035
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 have proposed the computational method to analyze the nuclear quantum effect on the molecular magnetic properties and applied to some small molecules. Our method is based on the multi-component molecular orbital (MC-MO) procedure with the gauge-including atomic orbital (GIAO) and continuous set of gauge transformation (CSGT) methods. The absolute magnetic shielding constants and the magnetic susceptibility are evaluated by the Hartree-Fock level of calculations. Our results show that the deuterons have the weaker deshielding effect than the protons, and the magnetic susceptibility of the deuteron-isotopomer is smaller than that of the proton-isotopomer. Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved.
引用
收藏
页码：2 / 4
页数：3
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