Pagliai Marco, Cavazzoni Carlo, Cardini Gianni, Erbacci Giovanni, Parrinello Michele, Schettino Vincenzo
Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, I-50019 Sesto Fiorentino, Florence, Italy.
J Chem Phys. 2008 Jun 14;128(22):224514. doi: 10.1063/1.2936988.
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.
采用广义变分密度泛函微扰理论，在Car-Parrinello分子动力学模拟框架下，计算了包含非谐效应的萘晶体的红外光谱和拉曼光谱。该计算方法已推广到任意形状的晶胞。在有和没有范德华修正的情况下分析了分子间相互作用，表明这种相互作用在萘晶体中对于重现结构、动力学和光谱性质的重要性。
