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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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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
263
Issue:
5
Pages:
680-686
Publication date:
1996-12-20
DOI:
ISSN:
0009-2614
Source identifiers:
52962
Language:
English
Pubs id:
pubs:52962
UUID:
uuid:2dea6260-3af4-48ce-a008-6973f668a74e
Local pid:
pubs:52962
Deposit date:
2013-11-17

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