Back to Search
Start Over
Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
- Source :
-
Chemical Physics Letters . Nov2012, Vol. 552, p146-150. 5p. - Publication Year :
- 2012
-
Abstract
- Abstract: The frequency and temperature dependence of dipole-quadrupole polarizability of tetrahedral P4 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 100ps. 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. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 552
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 82905223
- Full Text :
- https://doi.org/10.1016/j.cplett.2012.09.045