1. Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
- Author
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Shedge, Sapana V., Pal, Sourav, and Köster, Andreas M.
- Subjects
- *
DIPOLE moments , *QUADRUPOLES , *ADAMANTANE , *POLARIZABILITY (Electricity) , *TEMPERATURE effect , *DENSITY functionals , *ELECTRON distribution - 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]
- Published
- 2012
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