A density functional theory-based chemical potential equalisation approach to molecular polarizability |
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Authors: | Amita Wadehra and Swapan K Ghosh |
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Institution: | (1) Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, 400 085 Mumbai, India;(2) Present address: Department of Physics, Ohio State University, 43210 Columbus, OH, USA |
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Abstract: | The electron density changes in molecular systems in the presence of external electric fields are modeled for simplicity in
terms of the induced charges and dipole moments at the individual atomic sites. A chemical potential equalisation scheme is
proposed for the calculation of these quantities and hence the dipole polarizability within the framework of density functional
theory based linear response theory. The resulting polarizability is expressed in terms of the contributions from individual
atoms in the molecule. A few illustrative numerical calculations are shown to predict the molecular polarizabilities in good
agreement with available results. The usefulness of the approach to the calculation of intermolecular interaction needed for
computer simulation is highlighted. |
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Keywords: | Chemical potential equalisation molecular polarisability density functional theory |
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