Breakdown of the spectator model for the OH bonds in studying the H+H2O reaction.
The time-dependent wave packet method is used to study the exchange and abstraction processes for the H+H2O reaction with both OH bonds in the H2O reactant treated as reactive bonds in full dimension. The calculation clearly shows that it is necessary to treat both OH bonds in this way in order to accurately investigate the exchange process. However, for the abstraction process, the spectator model works very well. Nonreactive treatment of one OH bond by using a few vibrational basis functions or even freezing the bond can yield very accurate abstraction reaction probability.
Zhang
Dong H
DH
Department of Computational Science, The National University of Singapore, Singapore, 119260.
Yang
Minghui
M
Lee
Soo-Y
SY