Global potential energy surfaces of water clusters; reaction coordinate and annealing analyses

Akinori Baba; Junji Tanaka; Shinji Saito; Masakazu Matsumoto; Iwao Ohmine

doi:10.1016/s0167-7322(98)00070-1

Global potential energy surfaces of water clusters; reaction coordinate and annealing analyses

Akinori Baba, Junji Tanaka, Shinji Saito, Masakazu Matsumoto, Iwao Ohmine

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

A global nature of the potential energy surface (PES) of water clusters, (H₂O)₂₀ and (H₂O)₆₄ was investigated by using a reaction coordinate analysis and an annealing method. It was shown for (H₂O)₆₄ that the successive reaction coordinates passing through low energy barriers lead to a deep minimum and the overall potential has so called a funnel structure, similar to PES of a protein folding. On the other hand, the smaller cluster (H₂O)₂₀ has the rugged PES of a 'fragile' type, resulting from distinct bond reordering.

Original language	English
Pages (from-to)	95-103
Number of pages	9
Journal	Journal of Molecular Liquids
Volume	77
Issue number	1-3
DOIs	https://doi.org/10.1016/s0167-7322(98)00070-1
Publication status	Published - Jun 1998

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry

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@article{40ed0073d7774efca4c9be25ffb1b032,

title = "Global potential energy surfaces of water clusters; reaction coordinate and annealing analyses",

abstract = "A global nature of the potential energy surface (PES) of water clusters, (H2O)20 and (H2O)64 was investigated by using a reaction coordinate analysis and an annealing method. It was shown for (H2O)64 that the successive reaction coordinates passing through low energy barriers lead to a deep minimum and the overall potential has so called a funnel structure, similar to PES of a protein folding. On the other hand, the smaller cluster (H2O)20 has the rugged PES of a 'fragile' type, resulting from distinct bond reordering.",

author = "Akinori Baba and Junji Tanaka and Shinji Saito and Masakazu Matsumoto and Iwao Ohmine",

note = "Funding Information: The authorsa re indebtedto Dr. H. Tanaka, Dr. D. Wales and Prof. S. Berry for many valuablde iscussionasn ds uggestionCs.a lculatiown asp erformeodn NEC SX3 in the computer centeor f Institutefo r MolecularS ciencea ndw orkstationisn our laboratoryT.h e presenstt udy is partially supportedb y the Grant-in-AidS cientificR esearch( 08404040)t o I.O. and (09740426t)o S.S., and thato n PriorityA reaso f 'PhotoR eactionD ynamics'',C hemistryo f ManybodyS ystems'a,n d' ComplexF luids'.",

year = "1998",

month = jun,

doi = "10.1016/s0167-7322(98)00070-1",

language = "English",

volume = "77",

pages = "95--103",

journal = "Journal of Molecular Liquids",

issn = "0167-7322",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Global potential energy surfaces of water clusters; reaction coordinate and annealing analyses

AU - Baba, Akinori

AU - Tanaka, Junji

AU - Saito, Shinji

AU - Matsumoto, Masakazu

AU - Ohmine, Iwao

N1 - Funding Information: The authorsa re indebtedto Dr. H. Tanaka, Dr. D. Wales and Prof. S. Berry for many valuablde iscussionasn ds uggestionCs.a lculatiown asp erformeodn NEC SX3 in the computer centeor f Institutefo r MolecularS ciencea ndw orkstationisn our laboratoryT.h e presenstt udy is partially supportedb y the Grant-in-AidS cientificR esearch( 08404040)t o I.O. and (09740426t)o S.S., and thato n PriorityA reaso f 'PhotoR eactionD ynamics'',C hemistryo f ManybodyS ystems'a,n d' ComplexF luids'.

PY - 1998/6

Y1 - 1998/6

N2 - A global nature of the potential energy surface (PES) of water clusters, (H2O)20 and (H2O)64 was investigated by using a reaction coordinate analysis and an annealing method. It was shown for (H2O)64 that the successive reaction coordinates passing through low energy barriers lead to a deep minimum and the overall potential has so called a funnel structure, similar to PES of a protein folding. On the other hand, the smaller cluster (H2O)20 has the rugged PES of a 'fragile' type, resulting from distinct bond reordering.

AB - A global nature of the potential energy surface (PES) of water clusters, (H2O)20 and (H2O)64 was investigated by using a reaction coordinate analysis and an annealing method. It was shown for (H2O)64 that the successive reaction coordinates passing through low energy barriers lead to a deep minimum and the overall potential has so called a funnel structure, similar to PES of a protein folding. On the other hand, the smaller cluster (H2O)20 has the rugged PES of a 'fragile' type, resulting from distinct bond reordering.

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DO - 10.1016/s0167-7322(98)00070-1

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JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

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