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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U2 - 10.1016/s0167-7322(98)00070-1
DO - 10.1016/s0167-7322(98)00070-1
M3 - Article
AN - SCOPUS:0040163391
VL - 77
SP - 95
EP - 103
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
SN - 0167-7322
IS - 1-3
ER -