Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 40, Issue 4, Pages 650-656Publisher
WILEY
DOI: 10.1002/jcc.25750
Keywords
photochemical reaction pathways; quantum methods; funnel regions; density based indexes; excited states decay and crossing
Categories
Funding
- H2020 European Research Council [CoG 648558]
- Horizon 2020
- European Research Council
Ask authors/readers for more resources
With the aim of offering new computational tools helping in the description of photochemical reactions and phenomena occurring at the excited state, we present in this work the capability of a density based index (Pi) in locating decay channels from higher to lower excited states. The. index, previously applied to disclose non-radiative decay channels from the first excited state to the ground state, is very simple in its formulation and can be evaluated, practically with no extra computational cost, and coupled to any quantum method able to provide excited states densities. Indeed, this index relies only on the knowledge of energetics and electron densities of the different electronic states involved in the decay. In the present work, we show the proficiency of the. index in the general case of decay between excited states by applying it to two model systems well characterized both theoretically and experimentally. In both cases, this descriptor was successful in spotting the regions where excited states are more likely to decay, thus suggesting its potential interest for further application in the design of new compounds. (C) 2018 Wiley Periodicals, Inc.
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