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. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1255-1266, 2009
| Original language | English |
|---|---|
| Pages (from-to) | 1255-1266 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 109 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2009 |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Subject classification (UKÄ)
- Theoretical Chemistry
Free keywords
- intramolecular
- intramolecule induction
- Loprop
- NEMO
- force field
- polarization