Analytically continued Fock space multireference coupled-cluster theory: application to the (2)Pi(g) shape resonance in e-N-2 scattering
| Title | Analytically continued Fock space multireference coupled-cluster theory: application to the (2)Pi(g) shape resonance in e-N-2 scattering |
| Publication Type | Journal Article |
| Year of Publication | 2005 |
| Authors | Sajeev, Y, Santra, R, Pal, S |
| Journal | Journal of Chemical Physics |
| Volume | 122 |
| Issue | 23 |
| Pagination | 234320 |
| Date Published | JUN |
| Type of Article | Article |
| ISSN | 0021-9606 |
| Abstract | The technique of Fock space multireference coupled-cluster (FSMRCC) is applied for the first time to the correlated calculation of the energy and width of a shape resonance in an electron-molecule collision. The procedure is based upon combining a complex absorbing potential with FSMRCC theory. Accurate resonance parameters are obtained by solving a small non-Hermitian eigenvalue problem. The potential-energy curve of the (2)Pi(g) state of N-2(-) is calculated using the FSMRCC and multireference configuration-interaction (MRCI) level of theories. Comparison with the single-determinant Hartree-Fock theory indicates that correlation effects are important in determining the behavior of the resonance state. (C) 2005 American Institute of Physics. |
| DOI | 10.1063/1.1938887 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 2.894 |
