The molecular structure of the weakly bound binary complexes between the N2 and CIF monomeric species have been calculated with the ab initio MO method including electron correlation effects at the second-order Meller-Plesset perturbation theory level employing the STO/6-31 + G\* basis set. Geometri
Determination of a potential energy surface for the van der Waals molecules NeI2(B)
โ Scribed by E. De Pablo; S. Miret-Artes; P. Mareca; P. Villarreal; G. Delgado-Barrio
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 201 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
An approximate cxprcssion for the eigenvalucs for van dcr Waals molecules by USC of the Lennard-Jones (I 2-6) potcntial in the WKB approximation is presented. The expression is applied to the rare. pas molecules Arz, Kr2, and XQ by fitting the potential function to the observed potential parameters.
The energy of He/H2 in its pound state is calculated in an abminitio way using the IEPA PNO method for three different H-H distances, three different angles and for distances between He and the midpoint of H2 racging from 3 to 2000. A van der Waals minimum of ==21"K is found for the linear arrangem
We have performed slab calculations on the periodic adsorption, with a coverage 0 = 0.5, of CO on the Cu( 100) surface. Using nonlocal corrections to the local density approximation (LDA), the calculated chemisorption energy is 0.7 eV, and the top site is slightly preferred over the hollow site. The