Kreitmeier, Stefan N. and Noid, Donald W. and Sumpter, Bobby G. (1996) Quantum-Monte-Carlo simulations on linear chains. MACROMOLECULAR THEORY AND SIMULATIONS, 5 (3). pp. 365-380. ISSN 1022-1344
Full text not available from this repository.Abstract
The diffusion Quantum-Monte-Carlo method is applied to a set of coupled oscillators as a first approach to a polyethylene chain. The obtained energy eigenvalues are in good agreement with normal mode analysis. For chains shorter than 50 atoms a distinction between center oscillators and end oscillators is possible. For longer chains non-negligible deviations are discussed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RANDOM-WALK; ELECTRON SYSTEMS; CHEMISTRY |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Experimental and Applied Physics > Alumni or Retired Professors > Group Dietmar Göritz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 06 Jul 2023 08:44 |
| Last Modified: | 06 Jul 2023 08:44 |
| URI: | https://pred.uni-regensburg.de/id/eprint/51749 |
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