Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations

被引：44

作者：

Pagliai, Marco ^{[1
]}

Cavazzoni, Carlo ^{[2
]}

Cardini, Gianni ^{[1
,3
]}

Erbacci, Giovanni ^{[2
]}

Parrinello, Michele ^{[4
,5
]}

Schettino, Vincenzo ^{[1
,3
]}

机构：

[1] Univ Firenze, Lab Spettroscopia Mol, Dipartimento Chim, I-50019 Florence, Italy

[2] CINECA Consorzio Interuniv, I-40033 Bologna, Italy

[3] European Lab Nonlinear Spect LENS, I-50019 Florence, Italy

[4] Scuola Normale Super Pisa, I-56100 Pisa, Italy

[5] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 22期

关键词：

D O I：

10.1063/1.2936988

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：

The infrared and Raman spectra of naphthalene crystal with inclusion of anharmonic effects have been calculated by adopting the generalized variational density functional perturbation theory in the framework of Car-Parrinello molecular dynamics simulations. The computational approach has been generalized for cells of arbitrary shape. The intermolecular interactions have been analyzed with and without the van der Waals corrections, showing the importance of such interactions in the naphthalene crystal to reproduce the structural, dynamical, and spectroscopic properties. (c) 2008 American Institute of Physics.

引用

页数：7

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