Abstract:
The diffusion Quantum-Monte-Carlo method of solving the Schrödinger equation is applied to the vibrational ground state of a polyethylene molecule. The results for the ground state energy show good agreement with normal mode analysis. In addition to stretching, bending and torsional interaction van-der-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.
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Received: 9 February 1998 / Revised: 2 April 1998 / Accepted: 23 April 1998
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Michalke, W., Kreitmeier, S. Quantum-Monte-Carlo simulations of polyethylene. Eur. Phys. J. B 4, 469–473 (1998). https://doi.org/10.1007/s100510050404
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DOI: https://doi.org/10.1007/s100510050404