Chakravarty, Charusita (1995) Fourier path integral simulations of para-H2 and ortho-D2 clusters Molecular Physics, 84 (5). pp. 845-852. ISSN 0026-8976
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Related URL: http://dx.doi.org/10.1080/00268979500100601
Abstract
The Fourier path integral Monte Carlo method, applied here to (para-H2)13 and (ortho-D2)13 clusters, is demonstrated to be very efficient for these systems with extensive quantum delocalization. A comparison is made between the finite temperature results obtained using the three most common parametrizations of the H2-H2 potential: the solid-state Silvera-Goldman potential (Silvera, I. F., and Goldman, V. V., 1978, J. chem. Phys., 69, 4209), the gas-phase potential due to Buck et al. (Buck, U., Huisken, F., Kohlhase, A., Otten, D., and Schaefer, J., 1983, J. chem. Phys., 81, 3500), and the Lennard-Jones potential.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Taylor and Francis Ltd. |
| ID Code: | 6039 |
| Deposited On: | 19 Oct 2010 09:48 |
| Last Modified: | 19 Oct 2010 09:48 |
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