Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets
✍ Scribed by David E. Woon
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 596 KB
- Volume
- 204
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The argon dimer potential energy curve has been investigated using Moller-Plesset perturbation theory through fourth-order (MP4) and the recently developed augmented correlation consistent basis sets for argon. The interaction energy has been determined using the supermolecule approach; trends in both uncorrected and counterpoise-corrected values are examined. The best corrected values attained for the well depth and equilibrium separation are, respectively, 0.42 n&, and 7.17 4, which are in very good agreement with the empirical values of 0.45 II& and 7.10 aO. Moreover, the regularity of the trends for the four basis Sets used allows estimates of the complete basis set MP4 values, 0.45 n& and 7.13 aO.