Data di Pubblicazione:
2020
Citazione:
Semiclassical Molecular Dynamics for Spectroscopic Calculations / R. Conte, M. Ceotto - In: Quantum Chemistry and Dynamics of Excited States: Methods and Applications / Leticia González, Roland Lindh. - Prima edizione. - UK : Wiley, 2020 Nov 23. - ISBN 9781119417750. - pp. 595-628 [10.1002/9781119417774.ch19]
Abstract:
We present some historical and recently developed techniques to perform semiclassical spectroscopy calculations with both ground and excited state dynamics. The illustrated topics begin with a derivation of the basic semiclassical van Vleck propagator starting from Feynman's path integral formulation, followed by the description of the initial value representation formalism and a derivation of the Heller–Herman–Kluk–Kay semiclassical propagator. The chapter continues by introducing the time averaging technique and its very recent developments consisting in the multiple coherent, divide-and-conquer, and mixed semiclassical approaches. The main features of each method are described through examples with the intent of helping readers have a gentle learning curve. The chapter ends with a workflow chart, a few representative applications, a summary, and some conclusions.
Tipologia IRIS:
03 - Contributo in volume
Keywords:
semiclassical, spectrum, IR
Elenco autori:
R. Conte, M. Ceotto
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Link al Full Text:
Titolo del libro:
Quantum Chemistry and Dynamics of Excited States: Methods and Applications