Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

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Résumé

Using plane wave basis functions within the local density approximation, the Car-Parrinello molecular dynamics scheme has been applied to evaluate the vibrational frequencies of the H2O and CO2 molecules. This dynamical approach using the plane wave basis set provides estimates of similar quality to standard density functional schemes using gaussian basis sets.

langue originaleAnglais
Pages (de - à)95-100
Nombre de pages6
journalJournal of Molecular Structure: THEOCHEM
Volume425
Numéro de publication1-2
Etat de la publicationPublié - 19 févr. 1998

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