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REACTION-PATH ZERO-POINT ENERGY FROM DIFFUSION MONTE-CARLO CALCULATIONS

Abstract:
A general diffusion quantum Monte Carlo method is described for accurately calculating the zero-point energy of the vibrations orthogonal to a reaction path in a polyatomic system. The method fully takes into account anharmonic and mode-mode coupling effects. The algorithm is applied to the OH+H 2→H2O+H reaction and the results are compared with a more approximate calculation. The technique will have many useful applications to kinetic and spectroscopic problems involving polyatomic molecules. © 1995 American Institute of Physics.
Publication status:
Published

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Publisher copy:
10.1063/1.468891

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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:
4
Pages:
1592-1596
Publication date:
1995-01-22
DOI:
ISSN:
0021-9606
Source identifiers:
52988
Pubs id:
pubs:52988
UUID:
uuid:3ee11382-36ff-4e64-a78f-9a81cfac95e4
Local pid:
pubs:52988
Deposit date:
2013-11-17

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