Journal article

### Diffusion Monte Carlo simulations of methanol-water clusters

Abstract:
We report the ground-state properties of several partially deuterated CH3OH[H2O]n (n=1, 2) clusters calculated with the rigid-body diffusion Monte Carlo method. The dimer has two distinct isomers with methanol-donor or water-donor structures. The dimer complex was found to prefer a water-donor structure and the calculated rotational constants for this isomer compare favorably with results obtained in recent experiments. The ground-state structure of the CH3OH[H2O]2 trimer was found to be cyclic.
Publication status:
Published

### Authors

More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
301
Issue:
3-4
Pages:
275-280
Publication date:
1999-02-26
DOI:
ISSN:
0009-2614
URN:
uuid:8200d1bd-5bc4-4484-b9e2-39a85b4a6041
Source identifiers:
52791
Local pid:
pubs:52791
Language:
English