| Literature DB >> 21619003 |
Abstract
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.Year: 2011 PMID: 21619003 DOI: 10.1021/jp112251z
Source DB: PubMed Journal: J Phys Chem A ISSN: 1089-5639 Impact factor: 2.781