Excited-state proton transfer in 4-2′-hydroxyphneylpyridine: full-dimensional surface-hopping dynamics simulations
Author:
Affiliation:
1. Key Laboratory of Theoretical and Computational Photochemistry
2. Ministry of Education
3. College of Chemistry
4. Beijing Normal University
5. Beijing 100875
Abstract
We have employed combined electronic structure calculations and “on-the-fly” fewest switches surface-hopping dynamics simulations to study the S1 excited-state intramolecular proton transfer (ESIPT) and decay dynamics of 4-(2′-hydroxyphenyl)pyridine.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA17827H
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