Equation-of-motion coupled-cluster method for the study of shape resonance
Abstract
The equation-of-motion coupled-cluster method (EOM-CC) is applied for the first time to calculate the energy and width of a shape resonance in an electron-molecule scattering. The procedure is based on inclusion of complex absorbing potential with EOM-CC theory. We have applied this method to investigate the shape resonance in e-N2, e-CO, and e-C2H2.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- June 2012
- DOI:
- Bibcode:
- 2012JChPh.136w4110G
- Keywords:
-
- carbon compounds;
- coupled cluster calculations;
- electron correlations;
- molecule-electron collisions;
- negative ions;
- nitrogen;
- organic compounds;
- resonant states;
- 31.15.bw;
- 34.80.Bm;
- 31.15.vn;
- 31.15.vq;
- Clusters: electronic properties equilibrium geometries coupled-cluster theory;
- Elastic scattering of electrons by atoms and molecules;
- Electron correlation calculations for diatomic molecules;
- Electron correlation calculations for polyatomic molecules