Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes
A consistent set of interaction energy curves are shown in this work for the Group 2 (IIA) and Group 12 (IIB) metal cation/rare gas complexes, M+ RG, where M+ = Be+–Ra+ and Zn+–Hg+; and RG = He–Rn. spectroscopic constants derived from these are reported and compared with available data, and discuss...
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| Format: | Thesis (University of Nottingham only) |
| Language: | English |
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2018
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| Online Access: | https://eprints.nottingham.ac.uk/55563/ |
| _version_ | 1848799184635822080 |
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| author | Zheng, Yu |
| author_facet | Zheng, Yu |
| author_sort | Zheng, Yu |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | A consistent set of interaction energy curves are shown in this work for the Group 2 (IIA) and Group 12 (IIB) metal cation/rare gas complexes, M+ RG, where M+ = Be+–Ra+ and Zn+–Hg+; and RG = He–Rn. spectroscopic constants derived from these are reported and compared with available data, and discuss trends in the values. Insight into the interactions are gained that occur using a range of approaches: reduced potential energy curves; charge and population analyses; molecular orbital diagrams and contour plots; and Birge-Sponer plots. Although sp hybridisation occurs in the Be+ RG, Mg+ Rg and Group 12 M+ RG complexes, this appears to be minimal and covalency is the main aspect of the interaction. However, major sd hybridisation occurs in the heavier Group 2 M+ RG systems, which increases their interaction energies but there is minimal covalency. Examination of Birge-Sponer plots reveals significant curvature in many cases, which are ascribed to the changing amounts of hybridisation or covalency as a function of internuclear separation. This suggests why the use of a simple electrostatics-based model potential to describe the interactions is inadequate.
Assignment of four different spectra obtained by resonance-enhanced multiphoton ionisation spectroscopy (REMPI) is undertaken; these are for the four disubstituted benzene molecules: ortho-difluorobenzene, ortho-chlorofluorobenzene, meta–difluorobenzene and meta- chlorofluorobenzene . Comparing with several previous experimental studies, some results could be compared,and confirms the correctness of the analysis. More generally, the information impacts on how mixed the vibrational motions have become – this directly impacts on how well energy can be dispersed in each molecule. |
| first_indexed | 2025-11-14T20:31:38Z |
| format | Thesis (University of Nottingham only) |
| id | nottingham-55563 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T20:31:38Z |
| publishDate | 2018 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-555632025-02-28T14:18:24Z https://eprints.nottingham.ac.uk/55563/ Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes Zheng, Yu A consistent set of interaction energy curves are shown in this work for the Group 2 (IIA) and Group 12 (IIB) metal cation/rare gas complexes, M+ RG, where M+ = Be+–Ra+ and Zn+–Hg+; and RG = He–Rn. spectroscopic constants derived from these are reported and compared with available data, and discuss trends in the values. Insight into the interactions are gained that occur using a range of approaches: reduced potential energy curves; charge and population analyses; molecular orbital diagrams and contour plots; and Birge-Sponer plots. Although sp hybridisation occurs in the Be+ RG, Mg+ Rg and Group 12 M+ RG complexes, this appears to be minimal and covalency is the main aspect of the interaction. However, major sd hybridisation occurs in the heavier Group 2 M+ RG systems, which increases their interaction energies but there is minimal covalency. Examination of Birge-Sponer plots reveals significant curvature in many cases, which are ascribed to the changing amounts of hybridisation or covalency as a function of internuclear separation. This suggests why the use of a simple electrostatics-based model potential to describe the interactions is inadequate. Assignment of four different spectra obtained by resonance-enhanced multiphoton ionisation spectroscopy (REMPI) is undertaken; these are for the four disubstituted benzene molecules: ortho-difluorobenzene, ortho-chlorofluorobenzene, meta–difluorobenzene and meta- chlorofluorobenzene . Comparing with several previous experimental studies, some results could be compared,and confirms the correctness of the analysis. More generally, the information impacts on how mixed the vibrational motions have become – this directly impacts on how well energy can be dispersed in each molecule. 2018-12-11 Thesis (University of Nottingham only) NonPeerReviewed application/pdf en arr https://eprints.nottingham.ac.uk/55563/1/Yu_Zheng_Thesis_4307098_UoN-final%20versin.pdf Zheng, Yu (2018) Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes. MSc(Res) thesis, University of Nottingham. Metal Rare Gas Complexes REMPI spectroscopy |
| spellingShingle | Metal Rare Gas Complexes REMPI spectroscopy Zheng, Yu Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes |
| title | Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes |
| title_full | Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes |
| title_fullStr | Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes |
| title_full_unstemmed | Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes |
| title_short | Interaction in metal rare gas complexes and assignment of REMPI spectra of some disubstituted benzenes |
| title_sort | interaction in metal rare gas complexes and assignment of rempi spectra of some disubstituted benzenes |
| topic | Metal Rare Gas Complexes REMPI spectroscopy |
| url | https://eprints.nottingham.ac.uk/55563/ |