The intermolecular dimer potential for ethanedinitrile
โ Scribed by Ahmed A. Hasanein; Myron Evans
- Book ID
- 103593867
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 524 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0167-7322
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
SCF MO LCAO ab tnttio computations were carried out for 165 contigurattons of the acetomtrde dimer and the cd-c&ted interaction cnergtcs were fitted by an analyttcal potcnttal consisting of a 6-12 Lcnnard-Jones term plus a coulombic term. The configurations correspondtng to the energy mtntma fit quo
The convergence of ab initio calculations of the beryllium dimer potential is examined with several basis sets and orders of perturbation theory. When the atomic pair natural orbital basis set calculations are extrapolated to the complete basis set and full CI limits, the calculated parameters: R,=2