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CALCULATIONS OF THE TUNNELING SPLITTINGS IN WATER DIMER AND TRIMER USING DIFFUSION MONTE-CARLO

Abstract:

The diffusion Monte Carlo (DMC) method is used to calculate rovibrational bound states of the water dimer and trimer. The rigid body form of DMC is employed, together with correlated sampling of energy differences between states of different symmetry. This allows calculation of the tunneling splittings in (H2O)2 and (H2O)3. The results for (H2O)2 are in quite good agreement with those obtained using a basis set method, and also agree well with experiment. In addition, we have made predictions...

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Publication status:
Published

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Publisher copy:
10.1063/1.468982

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
102
Issue:
20
Pages:
7817-7829
Publication date:
1995-05-22
DOI:
ISSN:
0021-9606
Source identifiers:
52984
Pubs id:
pubs:52984
UUID:
uuid:11ff51ad-bc0b-4c74-a203-8d31c5047b5c
Local pid:
pubs:52984
Deposit date:
2013-11-17

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