UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters

Benoit, DM; Clary, DC; (2000) Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters. The Journal of Chemical Physics , 113 (13) 5193 - 5202.

Full text not available from this repository.

Abstract

A quaternion formulation is used to derive an algorithm for performing calculations on molecular clusters using the quantum diffusion Monte Carlo method. It is assumed that the monomers in the cluster rotate and translate as rigid bodies. The algorithm is tested on the water dimer and the benzene-water cluster. Comparison with dissociation energies and rotational constants obtained with other methods illustrates the accuracy of the algorithm. (C) 2000 American Institute of Physics. [S0021-9606(00)00635-8]

Type:Article
Title:Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters
Additional information:Journal Article OCT 1 354TC Benoit DM Univ Coll London, Dept Chem, 20 Gordon St, London WC1H 0AJ, England J CHEM PHYS
Keywords:As, BENZENE, bodies, body, CLUSTER, CLUSTERS, comparison, COMPLEXES, Diffusion, energy, HEXAMER, Methods, Molecular, MOLECULES, Other, PHYS, Physics, POTENTIAL FUNCTIONS, RANDOM-WALK, Rotation, SIMULATION, STATES, SYSTEMS, Water, WATER DIMER
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

Archive Staff Only: edit this record