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

Abstract:
The rigid-body diffusion Monte Carlo (RB-DMC) algorithm was developed based on a quaternion formulation for the calculation of molecular clusters. The method was tested on the benzene-water cluster and water dimer. The accuracy of the algorithm was established by the comparison of dissociation energies and rotational constants obtained by other methods.
Publication status:
Published

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Publisher copy:
10.1063/1.1288788

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Publisher:
American Inst of Physics
Journal:
JOURNAL OF CHEMICAL PHYSICS More from this journal
Volume:
113
Issue:
13
Pages:
5193-5202
Publication date:
2000-10-01
DOI:
ISSN:
0021-9606
Language:
English
Pubs id:
pubs:52772
UUID:
uuid:6e9acc73-f88b-4ff6-82b8-fb61a321caa9
Local pid:
pubs:52772
Source identifiers:
52772
Deposit date:
2013-11-17

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