Potential energy surfaces for water dynamics

Reaction coordinates, transition states, and normal mode analyses

Hideki Tanaka, Iwao Ohmine

Research output: Contribution to journalArticle

81 Citations (Scopus)

Abstract

Dynamics of water binding structure reorganization is investigated by analyzing the potential energy surfaces involved. The water structures in a trajectory are quenched to their local minima, called the inherent structures. The reaction coordinates, which connect the inherent structures successively visited by the system, are determined. It is found that the energy barrier heights, the transition state energies, along the reaction coordinates are mostly distributed in the range of 0.2-6 kcal/mol. The classification of inherent structures is made to groups of "overall-inherent structures"; successive inherent structures are most often not so geometrically distinct. It is found that transitions between the overall-inherent structures, involving large collective motions, occur in the subpicosecond time scale. Individual molecular motions in these collective motions are stongly correlated, not yielding large transition energies. The transition state energy sometimes reaches up to 20 kcal/mol, when the system goes through the ridge between deep minima, yielding ballistic dynamical behavior. Temperature dependence of the collective motions is also investigated.

Original languageEnglish
Pages (from-to)6318-6327
Number of pages10
JournalThe Journal of Chemical Physics
Volume91
Issue number10
Publication statusPublished - 1989
Externally publishedYes

Fingerprint

Potential energy surfaces
Electron transitions
potential energy
Electron energy levels
Water
water
Energy barriers
Ballistics
energy
Trajectories
ballistics
ridges
trajectories
temperature dependence
Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Potential energy surfaces for water dynamics : Reaction coordinates, transition states, and normal mode analyses. / Tanaka, Hideki; Ohmine, Iwao.

In: The Journal of Chemical Physics, Vol. 91, No. 10, 1989, p. 6318-6327.

Research output: Contribution to journalArticle

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