A high-accuracy computed water line list

A computed list of H2 16 O infrared transition frequencies and intensities is presented. The list, BT2, was produced using a discrete variable representation two-step approach for solving the rotation‐vibration nuclear motions. It is the most complete water line list in existence, comprising over 500 million transitions (65 per cent more than any other list) and it is also the most accurate (over 90 per cent of all known experimental energy levels are within 0.3 cm −1 of the BT2 values). Its accuracy has been confirmed by extensive testing against astronomical and laboratory data. The line list has been used to identify individual water lines in a variety of objects including comets, sunspots, a brown dwarf and the nova-like object V838 Mon. Comparison of the observed intensities with those generated by BT2 enables water abundances and temperatures to be derived for these objects. The line list can also be used to provide an opacity for models of the atmospheres of M dwarf stars and assign previously unknown water lines in laboratory

[1]  Jonathan Tennyson,et al.  Continuous-wave cavity ringdown spectroscopy of the 8nu polyad of water in the 25,195-25,340 cm(-1) range. , 2005, The Journal of chemical physics.

[2]  Jonathan Tennyson,et al.  Water vapour line assignments in the 9250–26 000 cm−1 frequency range , 2005 .

[3]  N. Ashok,et al.  Near-Infrared Water Lines in V838 Monocerotis , 2005, astro-ph/0506403.

[4]  Jonathan Tennyson,et al.  Water Production Rates, Rotational Temperatures, and Spin Temperatures in Comets C/1999 H1 (Lee), C/1999 S4, and C/2001 A2 , 2005 .

[5]  P. Bernath,et al.  A 3000 K laboratory emission spectrum of water. , 2005, The Journal of chemical physics.

[6]  J. Tennyson,et al.  Carbon Monoxide in low-mass dwarf stars , 2004, astro-ph/0412387.

[7]  Per Capita,et al.  About the authors , 1995, Machine Vision and Applications.

[8]  J. Tennyson,et al.  Computat ion of Frequencies and Linestrengths for Triatomic Molecules of Astronomical Interest , 2005 .

[9]  P. Jensen,et al.  Fundamentals of Molecular Symmetry , 2004 .

[10]  Jonathan Tennyson,et al.  DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules , 2004, Comput. Phys. Commun..

[11]  J. Tennyson,et al.  Water production and release in Comet 153P/Ikeya-Zhang (C/2002 C1): accurate rotational temperature retrievals from hot-band lines near 2.9-μm , 2004 .

[12]  J. Tennyson,et al.  Can ortho-para transitions for water be observed? , 2004, The Journal of chemical physics.

[13]  J. Najita,et al.  Hot H2O Emission and Evidence for Turbulence in the Disk of a Young Star , 2003, astro-ph/0312125.

[14]  K. Cunha,et al.  High-Resolution Infrared Spectroscopy of the Brown Dwarf ϵ Indi Ba , 2003, astro-ph/0311237.

[15]  D. Schwenke.  First principles prediction of isotopic shifts in H2O , 2003 .

[16]  Jonathan Tennyson,et al.  Spectroscopically determined potential energy surface of H216O up to 25 000 cm−1 , 2003 .

[17]  J. Tennyson,et al.  Temperature dependent partition functions and equilibrium constant for HCN and HNC , 2002 .

[18]  J. Lacy,et al.  Detection of Water Vapor in the Photosphere of Arcturus , 2002, astro-ph/0207368.

[19]  T. Tsuji.  Dust in the Photospheric Environment: Unified Cloudy Models of M, L, and T Dwarfs , 2002, astro-ph/0204401.

[20]  J. Tennyson,et al.  Ab initio rotation-vibration energy levels of triatomics to spectroscopic accuracy. , 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[21]  R. S. Williamson,et al.  Experimental Energy Levels of the Water Molecule , 2001 .

[22]  T. Tsuji.  Water in K and M giant stars unveiled by ISO , 2001, astro-ph/0109004.

[23]  P. Jensen,et al.  H2O in stellar atmospheres , 2001 .

[24]  J. Tennyson,et al.  Accurate partition function and thermodynamic data for water , 2000 .

[25]  Harry Partridge,et al.  Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities , 2000 .

[26]  T. Rettig,et al.  Ethane Production and Release in Comet C/1995 O1 Hale–Bopp , 2000 .

[27]  P. Bernath,et al.  Hot Bands of Water up to 6ν2–5ν2in the 933–2500 cm−1Region , 1999 .

[28]  J. Tennyson,et al.  Calculation of the rotation–vibration states of water up to dissociation , 1998 .

[29]  F. Allard,et al.  The NextGen Model Atmosphere Grid for 3000 ≤ Teff ≤ 10,000 K , 1998, astro-ph/9807286.

[30]  Zobov,et al.  Water Vapor Line Assignments in the Near Infrared. , 1998, Journal of molecular spectroscopy.

[31]  D. Jennings,et al.  Water in Betelgeuse and Antares. , 1998, Science.

[32]  Zobov,et al.  High-Temperature Rotational Transitions of Water in Sunspot and Laboratory Spectra , 1997, Journal of molecular spectroscopy.

[33]  J. Tennyson,et al.  A spectroscopic linelist for hot water , 1997 .

[34]  Harry Partridge,et al.  The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data , 1997 .

[35]  P. Bernath.  Infrared fourier transform emission spectroscopy , 1996 .

[36]  F. Allard,et al.  Synthetic Spectra and Mass Determination of the Brown Dwarf Gliese 229B , 1996 .

[37]  C. Kaminski,et al.  Detection of Abundant Ethane and Methane, Along with Carbon Monoxide and Water, in Comet C/1996 B2 Hyakutake: Evidence for Interstellar Origin , 1996, Science.

[38]  P. Bernath,et al.  Spectra of Atoms and Molecules , 1996 .

[39]  P. Bernath,et al.  Water on the sun. , 1995, Science.

[40]  J. Tennyson,et al.  Infrared Transition Intensities for Water: A Comparison of ab-Initio and Fitted Dipole Moment Surfaces , 1995 .

[41]  J. Cernicharo,et al.  WIDESPREAD WATER VAPOR EMISSION IN ORION , 1994 .

[42]  J. Tennyson,et al.  The influence of H2O line blanketing on the spectra of cool dwarf stars , 1994 .

[43]  Hideki Takami,et al.  Detection of water vapor in T Tauri stars , 1993 .

[44]  L. Wallace,et al.  An atlas of a dark sunspot umbral spectrum from 1970 to 8640 cm(-1) (1.16 to 5.1 [microns]) , 1992 .

[45]  J. Tennyson.  Faraday research article. Why calculate the spectra of small molecules , 1992 .

[46]  John C. Light,et al.  Theoretical Methods for Rovibrational States of Floppy Molecules , 1989 .

[47]  N. Handy,et al.  A theoretical determination of the rovibrational energy levels of the water molecule , 1987 .

[48]  J. Black,et al.  Oscillator strengths for lines of the F/0, 0, 0/-X/0, 0, 0/ band of H2O at 111.5 nanometers and the abundance of H2O in diffuse interstellar clouds , 1981 .

[49]  T. Barnes,et al.  Infrared spectroscopy of Mira variables. II. R Leonis, the H/sub 2/O vibration-rotation bands , 1979 .

[50]  Claude Camy-Peyret,et al.  Higher ro-vibrational levels of H2O deduced from high resolution oxygen-hydrogen flame spectra between 6200 and 9100 cm-1 , 1976 .

[51]  C. Ludwig.  Measurements of the Curves-of-Growth of Hot Water Vapor. , 1971, Applied optics.

[52]  W. Welch,et al.  Detection of Water in Interstellar Regions by its Microwave Radiation , 1969, Nature.