We show how to estimate the dissociation energy of CuH using the variational Monte Carlo method. The techniques involved are (i) an all-electron approach, (ii) a diffusiononly Metroplis algorithm which is well-suited for sampling the nodal regions properly, and (iii) a core-valence partitioning sche
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Erratum: Valence energy in variational Monte Carlo: CuH dissociation energy
β Scribed by Stuart M. Rothstein
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 75 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
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Valence energy in variational Monte Carl
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In the present work we have carried out a Monte Carlo simulation of a dissociative electron transfer reaction in a polar solvent. In particular, we have chosen as a very simple model the electrochemical reduction of hydrogen fluoride to give a hydrogen atom and a fluoride anion in a dipolar solvent.