A molecular dynamics study of the benzene…Ar2 complex. Application of the nonempirical ab initio and empirical Lennard-Jones 6–12 potentials
✍ Scribed by Jaroslav Vacek; Karel Konvička; Pavel Hobza
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 729 KB
- Volume
- 220
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
AbSl?2lCt
The benzene...A.rr cluster was studied by constant energy molecular dynamics simulations. Three different types of intermolecular potential were used; two were based on ab initio data, and the third is the standard empirical6-12 Lennard-Jones potential. The relative populations of the (2 ) 0) and ( 1) 1) isomers, which are almost constant in the temperature interval investigated, amount to 63%: 37%, 60%: 40% and 61%: 39% for the ab initio potentials and Lennard-Jones potential, respectively. The highest temperature at which the cluster can exist for a time interval longer than 1 ns is close to 40 K.