Quantum dynamics of electronic transitions with Gauss-Hermite wave packets
- Department of Agricultural, Forestry and Food Science, Università di Torino, I-10095 Grugliasco, TO (Italy)
- Department of Chemistry and Biology, Università di Salerno, I-84081 Fisciano, SA (Italy)
A new methodology based on the superposition of time-dependent Gauss-Hermite wave packets is developed to describe the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave function parameters are obtained by employing the Dirac-Frenkel time-dependent variational principle. The methodology is applied to study the quantum dynamical behaviour of model systems with two interacting electronic states characterized by a relatively large reorganization energy and a range of energy biases. The favourable scaling properties make it a promising tool for the study of the dynamics of chemico-physical processes in molecular systems.
- OSTI ID:
- 22660793
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 11; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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