A quantum propagator for path-integral simulations of rigid molecules.
نویسندگان
چکیده
The expression for the quantum propagator for rigid tops, proposed by Müser and Berne [Phys. Rev. Lett. 77, 2638 (1996)], has been extended to asymmetric tops. Path-integral Monte Carlo simulations are provided that show that the quantum propagator proposed in this work exactly reproduces the rotational energy of free asymmetric tops as evaluated from the partition function. This propagator can subsequently be used in path-integral simulations of condensed phases if a rigid molecular model is used.
منابع مشابه
A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies
Here we provide FORTRAN source code to facilitate the calculation of the ‘‘Noya–Vega–McBride’’ (NVM) rotational propagator for asymmetric tops [E.G. Noya, C. Vega, C. McBride, J. Chem. Phys. 134 (2011) 054117] for a given value of PT and A, B and C , where P is the number of beads, T is the temperature, and A, B and C are the rotational constants for the system in question. The resulting NVM pr...
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 134 5 شماره
صفحات -
تاریخ انتشار 2011