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On the Problem of Multiple Minima on the S2 Excited Potential Energy Surface of Benzene: A Restricted Active Space Self Consistent Field Study
Author(s) -
Varras Panayiotis C.,
Gritzapis Panagiotis S.,
Siskos Michael G.
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904429
Subject(s) - maxima and minima , conical intersection , excited state , potential energy surface , potential energy , complete active space , surface (topology) , symmetry (geometry) , field (mathematics) , space (punctuation) , chemistry , conical surface , benzene , planar , stationary point , computational chemistry , intersection (aeronautics) , molecular physics , physics , atomic physics , molecule , quantum mechanics , mathematics , geometry , density functional theory , mathematical analysis , pure mathematics , basis set , geography , computer science , cartography , operating system , organic chemistry , computer graphics (images)
Application of the Restricted Active Space Self‐Consistent Field Theory on the S 2 excited state potential energy surface of benzene shows the existence of three minima. Of these, the first one is planar with a D 6h molecular point group, while the other two have a boat type structure with an approximate C 2v symmetry. All three minima have a biradicaloid structure and constitute potential candidates for new photochemical pathways on the S 2 surface. A common S 2 /S 1 Conical Intersection, which is accessible from all three S 2 minima has been found which decays to the S 1 potential energy surface (PES) giving benzene S 1 minimum as the only photoproduct.
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