01578nas a2200169   4500008004100000022001400041245012000055210006900175260007300244300001200317490000800329520087600337100002301213700001601236700002501252856013101277       2012                        eng d  a0009-261400aTheoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P-4 and adamantane0 aTheoretical study of frequency and temperature dependence of dip  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcNOV  a146-1500 v5523 a<p>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.</p>1 aShedge, Sapana, V.1 aPal, Sourav1 aKoester, Andreas, M.  uhttps://library.ncl.res.in/content/theoretical-study-frequency-and-temperature-dependence-dipole-quadrupole-polarizability-p-0