Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 1, Issue 4, Pages 590-596Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct050061t
Keywords
-
Ask authors/readers for more resources
We present a nonperturbative derivation for the primary contribution to the vibrational polarizability for molecules, clusters, and other finite systems. Using a double-harmonic approximation and a finite-field approach the vibrational polarizability is 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 agreement with experiment.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available