H-densities: a new concept for hydrated molecules.
It is common to represent molecules by "ball-and-stick" models that represent static positions of atoms. However, the vibrational states of water molecules involved in hydrogen bonding have wide amplitudes, even in their ground states. Here we introduce a new representation of this wide-am...
| Principais autores: | , , |
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| Formato: | Journal article |
| Idioma: | English |
| Publicado em: |
2000
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| _version_ | 1826287813833785344 |
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| author | Clary, D Benoit, D van Mourik, T |
| author_facet | Clary, D Benoit, D van Mourik, T |
| author_sort | Clary, D |
| collection | OXFORD |
| description | It is common to represent molecules by "ball-and-stick" models that represent static positions of atoms. However, the vibrational states of water molecules involved in hydrogen bonding have wide amplitudes, even in their ground states. Here we introduce a new representation of this wide-amplitude vibrational motion: H-density plots. These plots represent the delocalized zero-point vibrational motion of terminal hydrogen atoms of water molecules weakly bound to other molecules. They are a vibrational analogy to electron densities. Calculations of the H-densities for complexes of water with water, benzene, phenol, and DNA bases are presented. These are obtained using the quantum diffusion Monte Carlo method. Comparisons of measured and calculated rotational constants provide experimental evidence of the new concept. |
| first_indexed | 2024-03-07T02:04:17Z |
| format | Journal article |
| id | oxford-uuid:9e6eef9c-9021-4064-b570-5d3932befc1a |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T02:04:17Z |
| publishDate | 2000 |
| record_format | dspace |
| spelling | oxford-uuid:9e6eef9c-9021-4064-b570-5d3932befc1a2022-03-27T00:50:12ZH-densities: a new concept for hydrated molecules.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:9e6eef9c-9021-4064-b570-5d3932befc1aEnglishSymplectic Elements at Oxford2000Clary, DBenoit, Dvan Mourik, TIt is common to represent molecules by "ball-and-stick" models that represent static positions of atoms. However, the vibrational states of water molecules involved in hydrogen bonding have wide amplitudes, even in their ground states. Here we introduce a new representation of this wide-amplitude vibrational motion: H-density plots. These plots represent the delocalized zero-point vibrational motion of terminal hydrogen atoms of water molecules weakly bound to other molecules. They are a vibrational analogy to electron densities. Calculations of the H-densities for complexes of water with water, benzene, phenol, and DNA bases are presented. These are obtained using the quantum diffusion Monte Carlo method. Comparisons of measured and calculated rotational constants provide experimental evidence of the new concept. |
| spellingShingle | Clary, D Benoit, D van Mourik, T H-densities: a new concept for hydrated molecules. |
| title | H-densities: a new concept for hydrated molecules. |
| title_full | H-densities: a new concept for hydrated molecules. |
| title_fullStr | H-densities: a new concept for hydrated molecules. |
| title_full_unstemmed | H-densities: a new concept for hydrated molecules. |
| title_short | H-densities: a new concept for hydrated molecules. |
| title_sort | h densities a new concept for hydrated molecules |
| work_keys_str_mv | AT claryd hdensitiesanewconceptforhydratedmolecules AT benoitd hdensitiesanewconceptforhydratedmolecules AT vanmourikt hdensitiesanewconceptforhydratedmolecules |