期刊
CHEMICAL PHYSICS LETTERS
卷 590, 期 -, 页码 208-213出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2013.10.052
关键词
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资金
- Directed Research and Development Fund at Los Alamos National Laboratory (LANL)
- CONICET
- UNQ
- ANPCIT [PICT-2010-2375]
- NSF [CHE-0239120, CHE-0808910]
- National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]
- Center for Integrated Nanotechnology (CINT)
- Center for Nonlinear Studies (CNLS)
A previously developed algorithm to identify potential energy surface crossings involving interacting or noninteracting states during nonadiabatic excited-state molecular dynamics simulations, allows the diabatic pathway to be followed through the crossing region so that there is no experienced change in the states identity. In this Letter, we investigate the transition from interacting/delocalized states to noninteracting/localized states in oligomers of poly-phenylene vinylene separated by varying distances. We demonstrate that the appearance of trivial unavoided crossings during nonadiabatic dynamics leads to artifacts in the state population analysis. Consequently, changes in the localization of the electronic transition density must be followed instead. (C) 2013 Elsevier B. V. All rights reserved.
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