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Nonadiabatic relaxation dynamics of water anion cluster and its isotope effects by ring‐polymer molecular dynamics simulation
Author(s) -
Yoshikawa Takehiro,
Takayanagi Toshiyuki
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24642
Subject(s) - relaxation (psychology) , molecular dynamics , chemistry , ion , chemical physics , cluster (spacecraft) , kinetic isotope effect , isotope , dynamics (music) , ring (chemistry) , quantum , quantum chemistry , computational chemistry , atomic physics , molecule , deuterium , physics , nuclear physics , quantum mechanics , organic chemistry , supramolecular chemistry , acoustics , programming language , psychology , social psychology , computer science
We have applied a recently developed hybrid quantum ring‐polymer molecular dynamics method to the nonadiabatic p → s relaxation dynamics in water anion clusters to understand the isotope effects observed in previous experiments. The average relaxation times for (H 2 O) 50 − and (D 2 O) 50 − were calculated at 120 and 207 fs, respectively, and are comparable to the experimental results. Therefore, we conclude that nuclear quantum effects play an essential role in understanding the observed isotope effects for water anion cluster nonadiabatic dynamics. The nonadiabatic relaxation mechanisms are also discussed in detail. © 2014 Wiley Periodicals, Inc.