Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes

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Between ethylene and polyenes--the non-adiabatic dynamics of cis-dienes.

Using Ab Initio Multiple Spawning (AIMS) with a Multi-State Multi-Reference Perturbation theory (MS-MR-CASPT2) treatment of the electronic structure, we have simulated the non-adiabatic excited state dynamics of cyclopentadiene (CPD) and 1,2,3,4-tetramethyl-cyclopentadiene (Me4-CPD) following excitation to S1. It is observed that torsion around the carbon-carbon double bonds is essential in rea...

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ژورنال

عنوان ژورنال: Faraday Discussions

سال: 2012

ISSN: 1359-6640,1364-5498

DOI: 10.1039/c2fd20055d