Minimal inter-particle distance in atom clusters
A general method for obtaining minimal interatomic distance in molecule conformation problems is introduced. The method can be applied to a wide family of potential energy functions having reasonable properties. Using this method new lower bounds for the minimal inter-particle distance for the optim...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2005
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| Sorozat: | Acta cybernetica
17 No. 1 |
| Kulcsszavak: | Számítástechnika, Kibernetika |
| Tárgyszavak: | |
| Online Access: | http://acta.bibl.u-szeged.hu/12756 |
| Tartalmi kivonat: | A general method for obtaining minimal interatomic distance in molecule conformation problems is introduced. The method can be applied to a wide family of potential energy functions having reasonable properties. Using this method new lower bounds for the minimal inter-particle distance for the optimal Lennard-Jones and Morse potential functions are derived which are independent from the number of atoms. Improved linear lower bounds for the optimal function values for Lennard-Jones and Morse potentials are also given. |
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| Terjedelem/Fizikai jellemzők: | 107-121 |
| ISSN: | 0324-721X |