Exact quantum dynamics developments for floppy molecular systems and complexes
[EN]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 funda...
| Autores: | ; ; |
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| Tipo de documento: | Artículo |
| Estado: | Submitted version |
| Fecha de publicación: | 2023 |
| País: | España |
| Institución: | Universidad de Salamanca (USAL) |
| Repositorio: | GREDOS. Repositorio Institucional de la Universidad de Salamanca |
| OAI Identifier: | oai:gredos.usal.es:10366/170043 |
| Acceso en línea: | http://hdl.handle.net/10366/170043 |
| Nivel de acceso: | Acceso abierto |
| Palabra clave: | Exact quantum dynamics Floppy systems Rovibrational method GENIUSH code |
| Sumario: | [EN]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 fundamen- tally correct and detailed description can be obtained by solving the nuclear Schr¨odinger equation on a potential energy surface. Many of the chemically interesting processes involve quantum nu- clear 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 Schr¨odinger equation are identified, and solu- tion 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. |
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