Quantum states of Water at Dissociation
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
Ongoing experiments being performed in Lausanne have for the first time been able to probe in detail how water behaves as starts to break-up. These experiments provide a wealth of information about this absolutely key molecule but can only be interpretted using detailed theoretical modelling and calculations. We propose to use our collaboration with the experimental group in Lausanne to develop a such a model. Our model will be comprehensive for the energy levels of the water molecule and will also be able to use these levels and their associated wavefunctions to predict how water absorbs and emits light, a key process for many applications. This model will cover all the bound states of the molecule as well as considering long-lived but unbound states lying directly above the dissociation limit of the molecule. These states are important for low energy reactions.
Organisations
Publications
A E Lynas-Gray
(2018)
Current State of Astrophysical Opacities: A White Paper
in Astronomical Society of the Pacific Conference Series
A Fazliev
(2010)
Computed knowledge base for description of information resources of water spectroscopy
in CEUR Workshop Proceedings
Al-Refaie A
(2015)
ExoMol line lists - VIII. A variationally computed line list for hot formaldehyde
in Monthly Notices of the Royal Astronomical Society
Boyarkin O
(2013)
Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations
in Chemical Physics Letters
Császár A
(2010)
First-principles prediction and partial characterization of the vibrational states of water up to dissociation
in Journal of Quantitative Spectroscopy and Radiative Transfer
D A Garcia-Hernandez
(2018)
A New Near-IR C-2 Linelist for an Improved Chemical Analysis of Hydrogen-deficient, Carbon-rich Giants
in Astronomical Society of the Pacific Conference Series
Grechko M
(2009)
State-selective spectroscopy of water up to its first dissociation limit.
in The Journal of chemical physics
Jonathan Tennyson
(2018)
The ExoMol Project: Molecular Opacity Calculations at University College London
in Astronomical Society of the Pacific Conference Series
Kelly Ross E. A.
(2010)
Using a vibrational averaging technique to understand the role of water dimers in atmospheric absorption
in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Kelly Ross E. A.
(2010)
Theoretical determined water dimer spectra in the near IR and visible regions in the atmosphere
in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
| Description | This work was key to understanding the quantum behaviour of molecules as they dissociate. |
| First Year Of Impact | 2009 |