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Improvement of the NEMO potential by inclusion of intramolecular polarization.
- Source :
-
International Journal of Quantum Chemistry . 2009, Vol. 109 Issue 6, p1255-1266. 12p. 1 Diagram, 4 Charts, 3 Graphs. - Publication Year :
- 2009
-
Abstract
- The intermolecular electrostatic and induction energy of a NEMO potential which includes intramolecular polarization, are compared with a regular NEMO potential and a NEMO potential with configurationally dependent local properties. It is shown that the inclusion of intramolecular polarization improves the description of the intermolecular interactions when using the NEMO potential. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 109
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 36783235
- Full Text :
- https://doi.org/10.1002/qua.21950