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Erratum: Valence energy in variational Monte Carlo: CuH dissociation energy

✍ 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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πŸ“œ SIMILAR VOLUMES


Valence energy in variational Monte Carl
✍ Stuart M. Rothstein πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 450 KB

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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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.