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A NEW METHOD FOR CALCULATING THE ROVIBRATIONAL STATES OF POLYATOMICS WITH APPLICATION TO WATER DIMER

Abstract:

A new method is developed for calculating the lowest few rovibrational states of polyatomic molecules, using the discrete variable representation (DVR). The method is an extension to the diagonalization-truncation procedure which has been used in most DVR calculations to date. It starts with a set of functions which approximately describe the wave function at a set of DVR points, and adds corrections to them by using variation-perturbation theory. This is done iteratively, after the manner of...

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Publication status:
Published

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Publisher copy:
10.1063/1.469488

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:
102
Issue:
11
Pages:
4390-4399
Publication date:
1995-03-15
DOI:
ISSN:
0021-9606
URN:
uuid:59dd94e5-d7c9-4479-880e-1805e05713b2
Source identifiers:
52986
Local pid:
pubs:52986

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