Michalke, W. and Kreitmeier, Stefan (1998) Quantum-Monte-Carlo simulations of polyethylene. EUROPEAN PHYSICAL JOURNAL B, 4 (4). pp. 469-473. ISSN 1434-6028, 1434-6036
Full text not available from this repository. (Request a copy)Abstract
The diffusion Quantum-Monte-Carlo method of solving the Schrodinger equation is applied to the vibrational ground state of a polyethylene molecule. The results for the ground state clergy show good agreement with normal mode analysis. In addition to stretching, bending and torsional interaction vander-Waals interaction is applied to a single chain showing a decrease of the energy of 5%. The decrease for a polyethylene system of 5 chains with 10 atoms per molecule at the positions of a unit cell is determined to be 4.8% per molecule. Finally first steps towards simulating excited states were performed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RANDOM-WALK; CHEMISTRY; MOLECULES; CRYSTALS |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Experimental and Applied Physics Physics > Institute of Experimental and Applied Physics > Alumni or Retired Professors > Group Dietmar Göritz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Feb 2023 09:57 |
| Last Modified: | 23 Feb 2023 09:57 |
| URI: | https://pred.uni-regensburg.de/id/eprint/49625 |
Actions (login required)
 |
View Item |
