| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389969 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
Multiconfigurational second order perturbation theory (CASPT2) is used to study the binding and spectroscopy of the benzene dimer in the D6h conformation. Computed spectroscopic parameters (absorption, emission and binding energies) are in agreement with experimental data. The transformation of the excited T-shaped benzene dimer to the excimer has been found to proceed via a small barrier.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Tomás Rocha-Rinza, Luca De Vico, Valera Veryazov, Björn O. Roos,