Dynamical pathways for isomerization processes in the water nonamer

被引：11

作者：

Rodriguez, J

Moriena, G

Laria, D

机构：

[1] Comis Nacl Energia Atom, Unidad Actividad Quim, RA-1429 Buenos Aires, DF, Argentina

[2] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Quim Inorgan Analit & Quim Fis, RA-1428 Buenos Aires, DF, Argentina

[3] Univ Buenos Aires, Fac Ciencias Exactas & Nat, INQUIMAE, RA-1428 Buenos Aires, DF, Argentina

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 356卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00381-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Dynamical pathways for the interconversion between two stable (H2O)(9) derived from the D-2d octamer have been investigated using the transition path sampling formalism. Instantaneous normal mode analysis reveals that the dynamics over the ensemble of transition states is characterized by the concerted translation of three molecules. At a total energy E = -76 kcal/mol. the characteristic time for the interconversion is of the order of 0.5 ms. This estimate compares well with predictions from classical RRKM theory. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：147 / 152

页数：6

共 24 条

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