The ab initio nuclear orbital molecular orbital/many-body perturbation theory (NOMO/MBPTn), CCD, and BD methods to treat many-body effects in the non-BO molecular theory were developed. Thus, both algebraic and diagrammatic formulations were proposed. From the analysis of the numerical results by the NOMO/MBPT calculations, the electron-nucleus correlation was found to be more important than the nucleus-nucleus one.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry