| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383481 | Chemical Physics Letters | 2012 | 5 Pages |
Abstract
⺠We examine a simple wave packet modeling of electrons in chemical bonding. ⺠In particular, we employ floating and breathing minimal Gaussian wave packets. ⺠The antisymmetry is dealt with by non-orthogonal perfect-pairing valence-bond theory. ⺠The model is found to give accurate potential energy surfaces of small molecules. ⺠A simple core pseudo-potential properly models core-valence interactions.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Koji Ando,