Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5374905 | Chemical Physics | 2010 | 8 Pages |
Abstract
It seems that the most reasonable reference open system, in the closed-open method of estimating the energy of the intramolecular hydrogen bond, should have geometry parameters optimized but with the simultaneous freezing of those geometry parameters whose relaxation may lead to the significant change in the bonding pattern. Thus we propose that the reference system should be obtained after the constrain geometry optimization rather than after the geometry full optimization.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
MirosÅaw JabÅoÅski,