Journal
CHEMICAL PHYSICS LETTERS
Volume 564, Issue -, Pages 1-5Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2013.02.027
Keywords
-
Funding
- Ministry of Education, Culture, Sports, Science, and Technology of Japan [20038011, 21550005]
- Grants-in-Aid for Scientific Research [24550008, 20038011] Funding Source: KAKEN
Ask authors/readers for more resources
The ring-polymer molecular dynamics (RPMD) method was applied to the real-time excess electron dynamics in water clusters within a one-electron pseudo-potential model, where the excess electron motion is described with the grid-based wave function while nuclear motions of water are described with RPMD. We have simulated electronically non-adiabatic relaxation dynamics associated with s -> p excitation of an excess electron in the (H2O)(50) water anion cluster. We compared the RPMD results to the corresponding results obtained from classical MD simulations. It was found that nuclear quantum effects are playing a very important role in determining nonadiabatic relaxation time. (C) 2013 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available