Electronic properties of formaldehyde in water: a theoretical study

被引：42

作者：

Amadei, A

D'Abramo, M

Zazza, C

Aschi, M

机构：

[1] Univ Roma Tor Vergata, Dipartimento Sci & Tecnol Chim, I-00133 Rome, Italy

[2] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy

[3] CASPUR, I-00185 Rome, Italy

[4] Univ Vetoio, Dipartimento Chim Ingn Chim & Mat, I-67010 Coppito, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 381卷 / 1-2期

关键词：

D O I：

10.1016/j.cplett.2003.09.126

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：

In this Letter, we use the recently introduced perturbed matrix method (PMM) to study in detail the electronic properties of formaldehyde in water, as obtained by applying this method to Molecular Dynamics simulation data. Results show that PMM provides an accurate description at relatively low computational costs. (C) 2003 Elsevier B.V. All rights reserved.

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页码：187 / 193

页数：7

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