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1. A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

Author

Gloria Capano, Thomas J. Penfold, Ursula Röthlisberger, and Ivano Tavernelli

Subjects
Cu(i)-phenanthroline complex, Multi-configuration time-dependent hartree, Nonadiabatic, Vibronic coupling hamiltonian, Time-dependent density functional theory, Chemistry, QD1-999
Abstract

We present a model Hamiltonian to study the nonadiabatic dynamics of photoexcited [Cu(dmp)2]+, (dmp = 2,9-dimethyl-1,10-phenanthroline). The relevant normal modes, identified by the magnitude of the first order coupling constants, correspond closely to those observed experimentally. The potential energy surfaces (PES) and nonadiabatic couplings for these modes are computed and provide a first interpretation of the nonadiabatic relaxation mechanism. The Hamiltonian incorporates both the low lying singlet and triplet states, which will make it possible to follow the dynamics from the photoexcitation event to the initial stages of intersystem crossing.

Published
2014
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2. A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

Author

Thomas J. Penfold, Ivano Tavernelli, Gloria Capano, and Ursula Rothlisberger

Subjects
Coupling constant, Chemistry, Nonadiabatic, Cu(I)-phenanthroline complex, General Medicine, General Chemistry, Time-dependent density functional theory, Photoexcitation, symbols.namesake, Vibronic coupling, Intersystem crossing, Normal mode, Excited state, Multi-configuration time-dependent Hartree, symbols, Physics::Chemical Physics, Atomic physics, Hamiltonian (quantum mechanics), QD1-999, Vibronic coupling Hamiltonian
Abstract

We present a model Hamiltonian to study the nonadiabatic dynamics of photoexcited [Cu(dmp)2]+, (dmp = 2,9-dimethyl-1,10-phenanthroline). The relevant normal modes, identified by the magnitude of the first order coupling constants, correspond closely to those observed experimentally. The potential energy surfaces (PES) and nonadiabatic couplings for these modes are computed and provide a first interpretation of the nonadiabatic relaxation mechanism. The Hamiltonian incorporates both the low lying singlet and triplet states, which will make it possible to follow the dynamics from the photoexcitation event to the initial stages of intersystem crossing.

Published
2014

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