Benoit, DM and 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.
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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]
|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|
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