Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules

Details Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules

2004-10-05

arxiv.org/abs/cond-mat/0410130v2

Physics

Condensed Matter

Other Condensed Matter

5 pages; revised version with water clusters included

Scientific paper

We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is then calculated within the generalized gradient approximation to the density functional theory for a variety of molecules and clusters. The agreement between theory and experiment is quite good. The results show that for small ionic molecules and clusters, inclusion of the vibrational polarizability is necessary to achieve quantitative accuracy.

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