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...
| Authors: | ; ; |
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| Format: | Article |
| Status: | Submitted version |
| Publication date: | 2023 |
| Country: | España |
| Institution: | Universidad de Salamanca (USAL) |
| Repository: | GREDOS. Repositorio Institucional de la Universidad de Salamanca |
| OAI Identifier: | oai:gredos.usal.es:10366/170043 |
| Online Access: | http://hdl.handle.net/10366/170043 |
| Access Level: | Open access |
| Keyword: | Exact quantum dynamics Floppy systems Rovibrational method GENIUSH code |
| Summary: | [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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