Use of some predominant intermolecular (or interatomic) energy contributions to characterize van der waals molecules. Ab initio calculations on two neon atoms
✍ Scribed by Josette Prissette; Elise Kochanski
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 475 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
in previous papers, we presented an evaluation of the dispersion energy, using a double perturbation scheme and an "Epstein-Nesbet partition" of the individual molecular harn~ton~n~ The purpose of the present work is to check whether such dispersion energies, added to the SCF supermolecuie energies, are abte to give a reasonable description of the intermolecular (or interatomic) interactions. In order to compare our values with experimental data or with other ab initicr and and semi-empiricai work, we have studied the Ne + Ne system. The depth of the van der W&s minimum obtained is about 71% of the value derived from experimental data.