A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER

Diffusion Monte Carlo calculations on the ground state of the water dimer are reported. Two versions of the method have been used. The first is the conventional method with importance sampling which simulates all vibrations in the dimer and the second is one due to Buch which treats the water monome...

Full description

Bibliographic Details
Main Authors: Gregory, J, Clary, D
Format: Journal article
Language:English
Published: 1994
_version_ 1826263877827952640
author Gregory, J
Clary, D
author_facet Gregory, J
Clary, D
author_sort Gregory, J
collection OXFORD
description Diffusion Monte Carlo calculations on the ground state of the water dimer are reported. Two versions of the method have been used. The first is the conventional method with importance sampling which simulates all vibrations in the dimer and the second is one due to Buch which treats the water monomers as rigid bodies and therefore removes their vibrational motion. We find good agreement between the results of the two approaches in terms of their calculations of zero-point energies, geometries and rotational constants. © 1994.
first_indexed 2024-03-06T19:58:51Z
format Journal article
id oxford-uuid:26940f1f-bd5e-42fe-a548-94e1d166d15a
institution University of Oxford
language English
last_indexed 2024-03-06T19:58:51Z
publishDate 1994
record_format dspace
spelling oxford-uuid:26940f1f-bd5e-42fe-a548-94e1d166d15a2022-03-26T12:01:51ZA COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMERJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:26940f1f-bd5e-42fe-a548-94e1d166d15aEnglishSymplectic Elements at Oxford1994Gregory, JClary, DDiffusion Monte Carlo calculations on the ground state of the water dimer are reported. Two versions of the method have been used. The first is the conventional method with importance sampling which simulates all vibrations in the dimer and the second is one due to Buch which treats the water monomers as rigid bodies and therefore removes their vibrational motion. We find good agreement between the results of the two approaches in terms of their calculations of zero-point energies, geometries and rotational constants. © 1994.
spellingShingle Gregory, J
Clary, D
A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER
title A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER
title_full A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER
title_fullStr A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER
title_full_unstemmed A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER
title_short A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER
title_sort comparison of conventional and rigid body diffusion monte carlo techniques application to water dimer
work_keys_str_mv AT gregoryj acomparisonofconventionalandrigidbodydiffusionmontecarlotechniquesapplicationtowaterdimer
AT claryd acomparisonofconventionalandrigidbodydiffusionmontecarlotechniquesapplicationtowaterdimer
AT gregoryj comparisonofconventionalandrigidbodydiffusionmontecarlotechniquesapplicationtowaterdimer
AT claryd comparisonofconventionalandrigidbodydiffusionmontecarlotechniquesapplicationtowaterdimer