Sajeev, Y. ; Santra, Robin ; Pal, Sourav (2005) Analytically continued Fock space multireference coupled-cluster theory: application to the 2∏s shape resonance in e-N2 scattering Journal of Chemical Physics, 122 (23). 234320_1-234320_10. ISSN 0021-9606
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Official URL: http://link.aip.org/link/JCPSA6/v122/i23/p234320/s...
Related URL: http://dx.doi.org/10.1063/1.1938887
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∏s state of N2- 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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 25889 |
| Deposited On: | 04 Dec 2010 11:24 |
| Last Modified: | 05 Mar 2011 05:14 |
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