Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches

被引：41

作者：

Pavone, M

Benzi, C

De Angelis, F

Barone, V

机构：

[1] Univ Naples Federico II, Dipartimento Chim, Complesso Univ Monte S Angelo, I-80126 Naples, Italy

[2] Univ Perugia, Dipartimento Chim, ISTM, I-06123 Perugia, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 395卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.07.054

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：

Vibrational averaging and solvent effects on the isotropic hyperfine coupling constants of dimethyl nitroxide have been investigated by an integrated computational tool including Car-Parrinello molecular dynamics and discrete-continuum solvent models. The results allow an unbiased judgement of the role of different effects in determining the observed EPR parameters. (C) 2004 Elsevier B.V. All rights reserved.

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页码：120 / 126

页数：7

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