title: A quantum propagator for path-integral simulations of rigid molecules.
abstract: 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.
authors.affiliation: Instituto de Química Física Rocasolano, Consejo Superior de Investigaciones Científicas, CSIC, Calle Serrano 119, 28006 Madrid, Spain. eva.noya@iqfr.csic.es
authors.forename: Eva G
authors.initials: EG
authors.lastname: Noya
authors.forename: Carlos
authors.initials: C
authors.lastname: Vega
authors.forename: Carl
authors.initials: C
authors.lastname: McBride