A Monte Carlo simulation study of liquid chlorine
| Autor: | F.P. Ricci, D. Rocca, Renzo Vallauri |
|---|---|
| Rok vydání: | 1987 |
| Předmět: |
Chemistry
Quantum Monte Carlo Monte Carlo method Biophysics Condensed Matter Physics Molecular physics Distribution function Quadrupole Dynamic Monte Carlo method Point (geometry) Physics::Atomic Physics Liquid chlorine Statistical physics Physical and Theoretical Chemistry Molecular Biology Monte Carlo molecular modeling |
| Zdroj: | Molecular Physics. 60:1245-1259 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268978700100821 |
| Popis: | The results of Monte Carlo simulations to study liquid Cl2 using the Price and Stone potential are reported. We discuss the orientational correlations together with the atom-atom correlation functions, and compare our results with those obtained using a two Lennard-Jones centres plus quadrupole model. The main results of this comparison show that the atom-atom distribution functions are practically the same for the two potential models, whereas the angular configurations set up by the interactions are very different. At short distances the Price-Stone potential increases the weight of the cross configurations, giving an orientational order closer to the one characteristic of a two Lennard-Jones centres model without a quadrupole. On the contrary, the addition of a point quadrupolar interaction has the effect of increasing the fraction of ‘T’ configurations. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|