Use this URL to cite or link to this record in EThOS: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.401819 |
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Title: | Accurate first principles calculations on the spectrum of water | ||||||
Author: | Barletta, Paolo |
ISNI:
0000 0001 3445 4420
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Awarding Body: | University of London | ||||||
Current Institution: | University College London (University of London) | ||||||
Date of Award: | 2003 | ||||||
Availability of Full Text: |
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Abstract: | |||||||
Water is arguably one of the most important molecules, and consequently is object of research in many scientific fields. Traditionally, the Born-Oppenhemeir approximation and a purely non relativistic hamiltonian are the framework in which theoretical spectroscopists work. These approximations allow a full qualitative understanding of the physics underlying water spectrum. However, it has been shown that for pratical purposes, a more detailed knowledge of water spectrum is required. Also, due to its simplicity, water is a benchmark for theoretical calculations. Császár et al. have already demonstrated the importance of one-electron relativistic corrections. Following their works, two-electrons relativistic corrections have been studied. Those terms are shown to be significant. At the same level of accuracy, corrections to the Born-Oppenheimer approximation are investigated. Several models for including non-adiabatic effects are discussed. However, a systematic study of the water spectrum based on all the corrections so far investigated has still to be performed.
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Supervisor: | Not available | Sponsor: | Not available | ||||
Qualification Name: | Thesis (Ph.D.) | Qualification Level: | Doctoral | ||||
EThOS ID: | uk.bl.ethos.401819 | DOI: | Not available | ||||
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