Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods
Abstract
We have investigated the many-body effects in a molecular theory to determine simultaneously nuclear and electronic wave functions without the Born-Oppenheimer (BO) approximation. We first apply the many-body perturbation theory using the electron-nucleus and nucleus-nucleus interactions to the non-BO theory and show the importance of the electron-nucleus correlation rather than the nucleus-nucleus one. We next combine the non-BO theory with the coupled cluster double and Brueckner double methods using the one-electron plus one-nucleus excitation operators.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- January 2003
- DOI:
- 10.1063/1.1528951
- Bibcode:
- 2003JChPh.118.1119N
- Keywords:
-
- 31.15.-p;
- 31.15.Ar;
- 31.15.Dv;
- Calculations and mathematical techniques in atomic and molecular physics;
- Ab initio calculations;
- Coupled-cluster theory