A database of water transitions
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
Water vapour is the most important species for determining atmospheric properties: its the dominant absorber of sunlight and the major greenhouse gas. It is therefore obvious that any atmospheric models rely on using accurate data on the absorption properties of water vapour. Modern satellite measurements also demand very high accuracy from spectroscopic databases and many current satellite observations are degraded because of imperfect information on the absorption properties of water. There is a major demand to know the absorbtion properties of water to within 1%. This is very difficult to do using standard laboratory techniques where uncertainties less than 5%, when systematic errors are also properly accounted for, are very unusual. The proposal will combine ultra-high accuracy calculations of water transition intensities with all available laboratory measurements to give the best possible transition intensities data for the atmospheric community. It is my belief that for the majority of transitions it will be possible to compute intensities to better than 1% accuracy. This assertion will be systematically tested and the best possible intensity data will be used to populate a database which will be made widely available to other scientists via the web and via standard atmospheric databases such as HITRAN.
Publications
Shirin SV
(2008)
Water line lists close to experimental accuracy using a spectroscopically determined potential energy surface for H2(16)O, H2(17)O, and H2(18)O.
in The Journal of chemical physics
Tolchenov R
(2008)
Water line parameters from refitted spectra constrained by empirical upper state levels: Study of the 9500- region
in Journal of Quantitative Spectroscopy and Radiative Transfer
Bykov A
(2008)
Water vapor line width and shift calculations with accurate vibration-rotation wave functions
in Journal of Quantitative Spectroscopy and Radiative Transfer
N/a Lodi
(2009)
A high accuracy dipole surface for water,
in J Chem Phys
Chesnokova T
(2009)
Calculation of solar radiation atmospheric absorption with different H2O spectral line data banks
in Journal of Molecular Spectroscopy
Tennyson J
(2009)
IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part I-Energy levels and transition wavenumbers for H217O and H218O
in Journal of Quantitative Spectroscopy and Radiative Transfer
Grechko M
(2009)
State-selective spectroscopy of water up to its first dissociation limit.
in The Journal of chemical physics
Rothman L
(2009)
The HITRAN 2008 molecular spectroscopic database
in Journal of Quantitative Spectroscopy and Radiative Transfer
Tennyson J
(2010)
IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part II
in Journal of Quantitative Spectroscopy and Radiative Transfer
Voronin B
(2010)
Estimate of the J'J? dependence of water vapor line broadening parameters
in Journal of Quantitative Spectroscopy and Radiative Transfer
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
Rothman L
(2010)
HITEMP, the high-temperature molecular spectroscopic database
in Journal of Quantitative Spectroscopy and Radiative Transfer
Lodi L
(2010)
Theoretical methods for small-molecule ro-vibrational spectroscopy
in Journal of Physics B: Atomic, Molecular and Optical Physics
Jacquinet-Husson N
(2011)
The 2009 edition of the GEISA spectroscopic database
in Journal of Quantitative Spectroscopy and Radiative Transfer
Lodi L
(2011)
A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule.
in The Journal of chemical physics
Zobov N
(2011)
First-principles rotation-vibration spectrum of water above dissociation
in Chemical Physics Letters
Tennyson J
(2011)
Handbook of High-resolution Spectroscopy
Lodi L
(2012)
Line lists for H218O and H217O based on empirical line positions and ab initio intensities
in Journal of Quantitative Spectroscopy and Radiative Transfer
Tennyson J
(2013)
IUPAC critical evaluation of the rotational-vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O
in Journal of Quantitative Spectroscopy and Radiative Transfer
Polyansky O
(2013)
Calculation of Rotation-Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface
in The Journal of Physical Chemistry A
Tennyson J
(2014)
IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O
in Journal of Quantitative Spectroscopy and Radiative Transfer
Birk M
(2017)
Accurate line intensities for water transitions in the infrared: Comparison of theory and experiment
in Journal of Quantitative Spectroscopy and Radiative Transfer
Rutkowski L
(2018)
An experimental water line list at 1950 K in the 6250-6670 cm - 1 region
in Journal of Quantitative Spectroscopy and Radiative Transfer
Voronin B
(2024)
The absorption spectrum of the H 2 14 O radioactive isotopologue of water vapour
in Molecular Physics
Description | We completely revised the treatment of how water vapour absorbs light for use in earth atmospheric models. |
Exploitation Route | Much of our data is now in standard atmospheric databases (HITRAN and GEISA) |
Sectors | Aerospace Defence and Marine Digital/Communication/Information Technologies (including Software) Other |
Description | The data has been included in major databases (HITRAN and GEISA) |
First Year Of Impact | 2013 |
Sector | Energy,Environment |
Impact Types | Societal Policy & public services |
Title | Databases of molecular line lists |
Description | Our molecular line lists have been collected as data. These are distributed directly from our own website and via other data centres (Strasbourg, BADC) and via other databases: HITRAN, GEISA, KIDA, BASECOL, HITEMP etc |
Type Of Material | Database/Collection of data |
Provided To Others? | Yes |
Impact | HITRAN has 200,000 users. Our data is now central to this. Other data is having an important influence in other key areas eg Exoplanet research. |
Description | HITRAN database |
Organisation | Harvard University |
Department | Harvard-Smithsonian Center for Astrophysics |
Country | United States |
Sector | Academic/University |
PI Contribution | The HITRAN database is run from the Harvard-Smithson Center for Astrophysics, USA. We are major contributors to the database. |
Collaborator Contribution | They evaluate data and include it in the database. |
Impact | The HITRAN database is a common output plus associated publication every 4 years. |
Description | schools talks |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Schools |
Results and Impact | I have regularly been invited back to schools who wish to increase A-level participation in STEM subjects have regularly been invited back to schools who wish to increase A-level participation in STEM subjects |
Year(s) Of Engagement Activity | Pre-2006,2006,2007,2008,2009,2010,2011,2012,2013,2014 |