| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5385028 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠An analysis of molecular orbital wave function from the viewpoint of resonance theory is proposed. ⺠The present method is very easy-to-use and provides precise view of the molecular orbitals through a projection based on the second quantization. ⺠The present method is applicable to a conjugated-electron system and enables us to calculate the weights of resonance structures. ⺠Different from analogues, the present computed weight is consistent with Mulliken population as well as bond order analysis.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki,