Exact quantum dynamics developments for floppy molecular systems and complexes

Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are important types of molecular motions. Their fundament...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2023-01, Vol.59 (4), p.366-381
Main Authors: Mátyus, Edit, Martín Santa Daría, Alberto, Avila, Gustavo
Format: Article
Language:English
Subjects:
Energy transfer
Isomerization
Molecular rotation
Potential energy
Schrodinger equation
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Summary:Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are important types of molecular motions. Their fundamentally correct and detailed description can be obtained by solving the nuclear Schrödinger equation on a potential energy surface. Many of the chemically interesting processes involve quantum nuclear motions which are 'delocalized over multiple potential energy wells. These 'large-amplitude motions in addition to the high dimensionality of the vibrational problem represent challenges to the current (ro)vibrational methodology. A review of the quantum nuclear motion methodology is provided, current bottlenecks of solving the nuclear Schrödinger equation are identified, and solution strategies are reviewed. Technical details, computational results, and analysis of these results in terms of limiting models and spectroscopically relevant concepts are highlighted for selected numerical examples. Exact quantum dynamics developments make it possible to have a fundamentally correct and detailed description of quantum nuclear motions.
ISSN:1359-7345
1364-548X
DOI:10.1039/d2cc05123k