Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P-4 and adamantane

TitleTheoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P-4 and adamantane
Publication TypeJournal Article
Year of Publication2012
AuthorsShedge, SV, Pal, S, Koester, AM
JournalChemical Physics Letters
Volume552
Pagination146-150
Date PublishedNOV
ISSN0009-2614
Abstract

The frequency and temperature dependence of dipole-quadrupole polarizability of tetrahedral P-4 and adamantane molecules have been studied using first-principle all-electron density functional theory calculation. The recently developed time-dependent auxiliary density functional theory is extended for the calculation of dynamic dipole-quadrupole polarizabilities. Temperature effects are incorporated by Born-Oppenheimer molecular dynamics (BOMD) simulations recorded up to 100 ps. The dynamic dipole-quadrupole polarizabilities are calculated along these trajectories. The frequency and temperature effects can be significant for the accurate calculation of dipole-quadrupole polarizability. We have also identified the main reason for the observed discrepancy between experiment and theory in the case of adamantane. (c) 2012 Elsevier B.V. All rights reserved.

DOI10.1016/j.cplett.2012.09.045
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

2.145

Divison category: 
Physical and Materials Chemistry