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Diffusion Monte Carlo studies of isotope-substituted water trimers

Abstract:
We report the ground-state properties of several partially deuterated water trimers calculated with the rigid-body diffusion Monte Carlo method. Rotational constants are compared with recent experiments and good agreement is found. Tunneling splittings for the hydrogen flip in (HDO)3 are predicted. New results are predicted for the experimentally unexamined mixed trimers.
Publication status:
Published

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Authors


Sorenson, JM More by this author
Gregory, JK More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
263
Issue:
5
Pages:
680-686
Publication date:
1996-12-20
DOI:
ISSN:
0009-2614
URN:
uuid:2dea6260-3af4-48ce-a008-6973f668a74e
Source identifiers:
52962
Local pid:
pubs:52962
Language:
English

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