Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations.
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.
Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, I-50019 Sesto Fiorentino, Florence, Italy. marco.pagliai@unifi.it
Marco
M
Pagliai
Carlo
C
Cavazzoni
Gianni
G
Cardini
Giovanni
G
Erbacci
Michele
M
Parrinello
Vincenzo
V
Schettino