Electrostatic damping functions and the penetration energy.

J Phys Chem A

University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

Published: June 2011

The use of damping functions to correct the multipole expansion at short-range is explored. Damping functions for the terms in the multipole expansion can be determined ab initio as a linear combination of analytic functions of the separation between sites, but there are additional short-range terms that have different angular dependence. The approach provides a detailed ab initio description of the penetration energy correction to the multipole expansion in an easily comprehensible form.

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http://dx.doi.org/10.1021/jp112251zDOI Listing

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