Analytically continued Fock space multireference coupled-cluster theory: application to the 2Pi(g) shape resonance in e-N2 scattering.
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 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.
Sajeev
Y
Y
Theory Group, Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India.
Santra
Robin
R
Pal
Sourav
S