| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382443 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Hybrid variational-perturbation method is utilized to decompose the interaction energy of charge-inverted hydrogen bonds. ⺠The electrostatic and delocalization energy terms are the most stabilizing components. ⺠The electrostatic multipole term is the only one that closely reproduces the MP2 minimum conformation. ⺠If CIHB is linear then the delocalization energy term prevails.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
MirosÅaw JabÅoÅski, W. Andrzej Sokalski,