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: | ; ; |
|---|---|
| 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 |
| _version_ | 1878737773469368320 |
|---|---|
| author | Mátyus, Edit |
| author2 | Martín Santa Daría, Alberto Avila, Gustavo |
| author2_role | author author |
| author_browse | Avila, Gustavo Martín Santa Daría, Alberto Mátyus, Edit |
| author_facet | Mátyus, Edit Martín Santa Daría, Alberto Avila, Gustavo |
| author_role | author |
| collection | GREDOS. Repositorio Institucional de la Universidad de Salamanca |
| description | [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. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ES_a4bc56d8a46c5da4e10d271b2341ca24 |
| institution | Universidad de Salamanca (USAL) |
| instname_str | Universidad de Salamanca (USAL) |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:gredos.usal.es:10366/170043 |
| publishDate | 2023 |
| publishDateSort | 2023 |
| publisher | ROYAL SOC CHEMISTRY |
| publisherStr | ROYAL SOC CHEMISTRY |
| reponame_str | GREDOS. Repositorio Institucional de la Universidad de Salamanca |
| spelling | Exact quantum dynamics developments for floppy molecular systems and complexes Mátyus, Edit Martín Santa Daría, Alberto Avila, Gustavo Exact quantum dynamics Floppy systems Rovibrational method GENIUSH code [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. ROYAL SOC CHEMISTRY http://hdl.handle.net/10366/170043 |
| spellingShingle | Exact quantum dynamics developments for floppy molecular systems and complexes Mátyus, Edit Exact quantum dynamics Floppy systems Rovibrational method GENIUSH code |
| status_str | submittedVersion |
| title | Exact quantum dynamics developments for floppy molecular systems and complexes |
| title_full | Exact quantum dynamics developments for floppy molecular systems and complexes |
| title_fullStr | Exact quantum dynamics developments for floppy molecular systems and complexes |
| title_full_unstemmed | Exact quantum dynamics developments for floppy molecular systems and complexes |
| title_short | Exact quantum dynamics developments for floppy molecular systems and complexes |
| title_sort | Exact quantum dynamics developments for floppy molecular systems and complexes |
| topic | Exact quantum dynamics Floppy systems Rovibrational method GENIUSH code |
| topic_facet | Exact quantum dynamics Floppy systems Rovibrational method GENIUSH code |
| url | http://hdl.handle.net/10366/170043 |