dorsal/arxiv
View SchemaRearrangements and Tunneling Splittings in Small Water Clusters
| Authors | David J. Wales |
|---|---|
| Categories | |
| ArXiv ID | physics/9810032 |
| URL | https://arxiv.org/abs/physics/9810032 |
| DOI | 10.1063/1.480183 |
Abstract
Recent far-infrared vibration-rotation tunneling (FIR-VRT) experiments pose new challenges to theory because the interpretation and prediction of such spectra requires a detailed understanding of the potential energy surface (PES) away from minima. In particular we need a global description of the PES in terms of a complete reaction graph. Hence all the transition states and associated mechanisms which might give rise to observable tunneling splittings must be characterized. It may be possible to guess the detailed permutations of atoms from the transition state alone, but experience suggests this is unwise. In this contribution a brief overview of the issues involved in treating the large amplitude motions of such systems will be given, with references to more detailed discussions and some specific examples. In particular we will consider the effective molecular symmetry group, the classification of rearrangement mechanisms, the location of minima and transition states and the calculation of reaction pathways. The application of these theories to small water clusters ranging from water dimer to water hexamer will then be considered. More details can be found in recent reviews.
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"abstract": "Recent far-infrared vibration-rotation tunneling (FIR-VRT) experiments pose\nnew challenges to theory because the interpretation and prediction of such\nspectra requires a detailed understanding of the potential energy surface (PES)\naway from minima. In particular we need a global description of the PES in\nterms of a complete reaction graph. Hence all the transition states and\nassociated mechanisms which might give rise to observable tunneling splittings\nmust be characterized. It may be possible to guess the detailed permutations of\natoms from the transition state alone, but experience suggests this is unwise.\n In this contribution a brief overview of the issues involved in treating the\nlarge amplitude motions of such systems will be given, with references to more\ndetailed discussions and some specific examples. In particular we will consider\nthe effective molecular symmetry group, the classification of rearrangement\nmechanisms, the location of minima and transition states and the calculation of\nreaction pathways. The application of these theories to small water clusters\nranging from water dimer to water hexamer will then be considered. More details\ncan be found in recent reviews.",
"arxiv_id": "physics/9810032",
"authors": [
"David J. Wales"
],
"categories": [
"physics.atm-clus",
"physics.chem-ph"
],
"doi": "10.1063/1.480183",
"title": "Rearrangements and Tunneling Splittings in Small Water Clusters",
"url": "https://arxiv.org/abs/physics/9810032"
},
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