The second-order energy corrections are calculated for some normal saturated hydrocarbons by using the many body-perturbation theory (MBPT) based on localized orbitals. The correlation energies are expressed as the sum of contributions from virtual orbital pairs. We have found that these contributions are transferable and have interesting structural features: the trans-coplanar effects are relatively large. Partitioning the correlation energies according to the "order of neighbourhood" we have found that the zero order effects are the largest but the first and second neighbour contributions are also important.
- Correlation energy
- Localized orbitals
- Many-body perturbation theory
ASJC Scopus subject areas