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CALCULATION OF THE INTERMOLECULAR BOUND-STATES FOR WATER DIMER

Abstract:

The intermolecular bound states of (H2O)2 are calculated using a simple approach previously found successful for (HF) 2. The monomer bond lengths and bond angles are held fixed, and the angular part of the Hamiltonian is solved variationally at three values of the intermolecular radial coordinate. The results enable comparisons of the tunneling splittings obtained from three potential energy surfaces to be made with experiment. Estimates of three of the intermolecular vibrational frequencies ...

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Publication status:
Published

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Publisher copy:
10.1063/1.467545

Authors


ALTHORPE, S More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
101
Issue:
5
Pages:
3603-3609
Publication date:
1994-09-01
DOI:
ISSN:
0021-9606
URN:
uuid:989bc43c-9351-4fcf-8f01-ef062a417831
Source identifiers:
52996
Local pid:
pubs:52996

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