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 |