| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381670 | Chemical Physics Letters | 2013 | 7 Pages |
Abstract
- We report high level ab initio multi reference calculations of the excitation energies of a 3e-2c system.
- The excitation energy is extremely sensitive to the ground state equilibrium geometry.
- Only MRCI using a large active space is able to provide good results for the excitation energy.
- A full QM Born-Oppenheimer molecular dynamics is reported for the first time for a 3e-2c system.
- We estimate vibronic effects on the absorption spectrum of the hemi-bonded N6.-.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ãlise Dumont, Nicolas Ferré, Antonio Monari,