@article { ISI:000310567800027,
	title = {Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P-4 and adamantane},
	journal = {Chemical Physics Letters},
	volume = {552},
	year = {2012},
	month = {NOV},
	pages = {146-150},
	publisher = {ELSEVIER SCIENCE BV},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<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>},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2012.09.045},
	author = {Shedge, Sapana V. and Pal, Sourav and Koester, Andreas M.}
}
