Weak lines: new experimental measurements Weak lines: new experimental measurements Reliable intensities required as long as satellite retrievals Intensity data compared to HITRAN-96

Weak lines: new experimental measurements Weak lines: new experimental measurements Reliable intensities required as long as satellite retrievals Intensity data compared to HITRAN-96 www.phwiki.com

Weak lines: new experimental measurements Weak lines: new experimental measurements Reliable intensities required as long as satellite retrievals Intensity data compared to HITRAN-96

Maltin, Leonard, Film Reporter has reference to this Academic Journal, PHwiki organized this Journal A database as long as water transitions from experiment in addition to theory Jonathan Tennyson HITRAN meeting Department of Physics in addition to Astronomy Harvard University College London June 2006 The Earth seen in water vapour by NASA’s GOES satellite Why water vapour Molecule number 1 in HITRAN Major (70%) atmospheric absorber of incoming sunlight Even H218O is fifth biggest absorber Largest (60%) greenhouse gas Atmospheres of cool stars Combustion Life ! UCL strategy as long as a reliable, complete (300K) linelist Strong lines: water-air spectra, variable path-length Weak lines: water vapour spectra, longest path-length & integration times possible Isotopologues: Isotopically enhanced samples (Kitt Peak, CRDS) Completeness/assignments: High quality variational calculations

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IUPAC Task group A database of water transitions from experiment in addition to theory Water lines at room temperature (HITRAN) Hot water Isotopologues Line profiles Theory Validation Database Meet room P226 “Tea Room” Weds from 2.30 pm Thurs until lunch transitions 0 – 30,000 cm-1. linelist as long as room temperature (C, 296 K) & hot (H) water. C complete as long as intensities > 10–29 cm molecule–1 in natural abundance. Singly & doubly substituted isotopologues: HD16O, H218O, H217O, D216O, HD17O, in addition to HD18O. No triply substituted isotopologues, no tritium. Line profiles: function as long as m Broadening parameters in addition to . Dependence: pressure (0 – 3 atm), temperature (200 – 300 K) Experimental & computational data. Parameters as long as self- , N2, O2, air, in addition to H2 broadening. Scope Database Master database to be prepared as long as each isotopologue. Should capture origin & time-dependence of measured in addition to computed values. Both ‘old’ in addition to ‘new’ data archived in addition to accessible. Flexible in terms of data structures HITRAN “button”

Master file strategy Use most complete (not necessarily best) as Master file eg BT2 Augment with data from other sources: expt, other theory Store all known data: use error analysis to combine Clear data history Files structured by function: levels, transitions (+ mixings) Distributed data Some functionality in-built eg HITRAN button 50,000 processor hours. Wavefunctions > 0.8 terabites 221,100 energy levels (all to J=50, E = 30,000 cm-1) 14,889 experimentally known 506 million transitions (PS list has 308m) >100,000 experimentally known with intensities Partition function 99.9915% of Vidler & Tennyson’s value at 3,000K New BT2 linelist Barber et al, Mon. Not. R. astr. Soc. 368, 1087 (2006). http://www.tampa.phys.ucl.ac.uk/ftp/astrodata/water/BT2/

Raw spectra from DVR3D program suite Energy file: N J sym n E/cm-1 v1 v2 v3 J Ka Kc Transitions file: Nf Ni Aif 12.8 Gb Divided into 16 files by frequency For downloading

Master file strategy: Inclusion of Experimental (+ other theoretical) data Added to record. Data classified: Property of level Energy File Experimental levels (already included) Alternative quantum numbers (local modes) Property of transition Transition File Measured intensities or A coefficients Line profile parameters Line mixing as a third file Location of partition sums Linelists available as long as Master databases Main characteristics (poster by Attila Csaszar) Dual database of rovibrational energy levels in addition to rovibrational transition with well-defined uncertainties Complete collection in addition to storage of all relevant spectroscopic data as long as all major isotopologues of water Critical evaluation of data which will always carry their own pedigree (e.g., bibliographical references, important measurement conditions, metadata) Inclusion of intensities, line widths, in addition to line broadenings in the database, possibly including refinement of relevant parameters Global multi-dataset optimization Curation, organizational, data-mining in addition to displaying tools Allow immediate ( in addition to automatic) consistency analysis of newly reported data be as long as e data deposition Allow „experiments” with what-if scenarios (important in order to predict what extra in as long as mation new experiments might provide All supporting programs written in C++ in addition to Java Sensitivity analysis of uncertainties Reproduce all known in addition to well-defined experimental data (time-dependence) Predictions are rigorously quantified by their respective uncertainty bounds Minimal chance of leaving feasible regions of parameters HITRAN „button” to produce the best available data in HITRAN as long as m as long as modeling studies

IUPAC Task group A database of water transitions from experiment in addition to theory MEMBERS: Peter Bernath (Waterloo, Canada); Alain Campargue (Grenoble, France); Michel Carleer (Brussels, Belgium); Attila Császár (Budapest, Hungary); Robert Gamache (Lowell, U.S.A.); Joseph Hodges (NIST, U.S.A.); Alain Jenouvrier (Reims, France); Olga Naumenko (Tomsk, Russia); Oleg Polyansky (Ulm, Germany); Laurence Rothman (Harvard, U.S.A.); Jonathan Tennyson (London, U.K.); Robert Toth (JPL, U.S.A.); Ann V in addition to aele (Brussels, Belgium); Nikolai Zobov (Nizhny Novgorod, Russia) Paolo Barletta www.worldscibooks.com/physics/p371.html

Labelling BT2 energy levels Room temperature H216O lines Strong line data about 9000 cm-1 Compatability between mid in addition to near infrared intensities Weak lines throughout whole spectrum Far infrared Solution strategy largely experimental plus careful analysis

Hot water (up to T=3000+ K) New complete linelist available from UCL Accuracy Experimental assignments New experiments H216O only (Some experiment as long as HDO in addition to D2O) Line profiles Solution strategy: largely theoretical with validation by experiment Isotopologues H218O, H217O, HDO lines patchy in visible D216O not well known above 10000 cm-1 Any interest in other isotopologues Room T only Line profiles Solution strategy Isotopically enhanced experiments Line profiles Broadening by which species water, O2, N2, air, H2, T dependence P dependence (up to 10 atm) Solution strategy Theory validated by high quality experiment

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Validation between experiments atmospheric spectra Theory vs experiment other Distribution in addition to storage HITRAN Web database eg Spectroscopic databank at Tomsk Publication or other means of distribution So what is the problem Water is well studied (30,000+ lines in HITRAN) But Water spectra have huge dynamic range Difficult to work with experimentally Spectra very dense: baseline hard to characterise Strong lines usually saturated (water-air spectra) Line profiles important (water-air & water-water) Weak lines can be significant (pure water spectra) Line assignment difficult (Variational Methods)

P. Macko, D. Romanini, S. N. Mikhailenko, O. V. Naumenko, S. Kassi, A. Jenouvrier, Vl. G. Tyuterev in addition to A. Campargue, J. Molec. Spectrosc. (in press). P. Macko, D. Romanini, S. N. Mikhailenko, O. V. Naumenko, S. Kassi, A. Jenouvrier, Vl. G. Tyuterev in addition to A. Campargue, J. Molec. Spectrosc. (in press). P. Dupre, T. Germain, A. Campargue, N.F. Zobov, O.L. Polyansky, S.V. Shirin, R.N. Tolchenov in addition to J. Tennyson, J. Molec. Spectrosc. (to be submitted).

Water isotopmers in the visible Fourier trans as long as m spectra in Kitt Peak archive up to 15 000 cm-1 H218O: M. Tanaka, J.W. Brault in addition to J. Tennyson, J. Molec. Spectrosc., 216, 77 (2002). H217O: M. Tanaka, O. Naumenko, J.W. Brault in addition to J. Tennyson to be published Cavity ringdown spectra from Amsterdam about 17 000 cm-1 H218O: M. Tanaka, M. Sneep, W. Ubachs & J. Tennyson, J. Molec. Spectrosc., 226, 1 (2004). H217O: being analysed at UCL HDO: Brussels/Rheims spectra of Coheur et al being analysed in Tomsk Missing absorption due to water: First estimates In the red in addition to visible : Unobserved weak lines have a significant effect : ~ 3 Wm-2 Estimated additional 2.5-3 % absorption in the near I.R/Red. Estimated additional 8-11 % absorption in the ‘Blue’ Underestimate of strong lines even more important : ~ 8 Wm-2 Estimated additional 8 % absorption in the near I.R/Red. Missing absorption due to water: Outst in addition to ing issues In the near infrared in addition to red: Contributions due to H218O, H217O in addition to HDO. Possible role of water dimer (H2O)2. In the blue in addition to ultraviolet: Are H216O line intensities also underestimated Contribution due to weak lines

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