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• W1966456856 startingPage "034104" @default.
• W1966456856 abstract "We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings, we derive an analytical expression for the time evolution of electronic populations at a given temperature. This formalism extends upon a previously developed perturbative technique for a linear vibronic coupling Hamiltonian. The advantage of the quadratic model Hamiltonian is that it allows one to use separate quadratic representations for potential energy surfaces of different electronic states and a more flexible representation of interstate couplings. We explore features introduced by the quadratic Hamiltonian in a series of 2D models, and then apply our formalism to the 2,6-bis(methylene) adamantyl cation and its dimethyl derivative. The Hamiltonian parameters for the molecular systems have been obtained from electronic structure calculations followed by a diabatization procedure. The evolution of electronic populations in the molecular systems using the perturbative formalism shows a good agreement with that from variational quantum dynamics." @default.
• W1966456856 created "2016-06-24" @default.
• W1966456856 creator A5052396114 @default.
• W1966456856 creator A5080074500 @default.
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• W1966456856 date "2014-07-21" @default.
• W1966456856 modified "2023-09-27" @default.
• W1966456856 title "A perturbative formalism for electronic transitions through conical intersections in a fully quadratic vibronic model" @default.
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• W1966456856 doi "https://doi.org/10.1063/1.4887258" @default.
• W1966456856 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25053298" @default.
• W1966456856 hasPublicationYear "2014" @default.
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