AI Article Synopsis
- The study focuses on the excited-state behaviors of the perylene radical cation (Pe(+)), using a method called molecular mechanics-valence bond (MMVB) for analysis.
- Geometry optimizations were performed to understand key points, including conical intersections between the electronic states, but no accessible planar conical intersection was identified between certain states, aligning with experimental findings.
- Additional advanced calculations (RASSCF and TD-DFT) confirmed that the MMVB approach produced reliable results for this investigation.
Article Abstract
The photophysics of the perylene radical cation (Pe(+)) was studied using the molecular mechanics-valence bond (MMVB) hybrid force field. Potential energy surfaces of the first three electronic states were investigated. Geometry optimizations of critical points-including conical intersections between the relevant electronic states-were performed using the MMVB analytical energy gradient for cations. No accessible planar conical intersection between the D(0) and D(1) states of Pe(+) was found; this is consistent with the experimentally observed D(1) lifetimes and the observation of D(1) emission from this cation in the condensed phase. Benchmark RASSCF and TD-DFT calculations support the reliability of the MMVB results.
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| http://dx.doi.org/10.1063/1.3278545 | DOI Listing |
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