High-Lying Rotational Levels of Water: An Analysis of the Energy Levels of the Five First Vibrational States.

As a continuation of the work carried out on the ground and (010) vibrational states of water (R. Lanquetin, L. H. Coudert, and C. Camy-Peyret, 1999, J. Mol. Spectrosc. 195, 54-57), rotational energy levels for these two states are revisited here and new accurate rotational energy levels are considered for the three next vibrational states, that is, the (020), (100), and (001) states. Experimental rotational energies, along with their uncertainties, are retrieved through analyses of already published data sets and of discharge and flame emission spectra. The maximum value of J for the obtained levels is 25 for the ground state, 21 for the (010) state, and 20 for the three next states. Based on the bending-rotation Hamiltonian approach (L. H. Coudert, 1997, J. Mol. Spectrosc. 181, 246-273), a new theoretical approach is proposed to calculate rotational energies in the five interacting vibrational states under consideration and is used to carry out an analysis of the experimental energies. Comparisons with other existing energy level data sets are also presented. Copyright 2001 Academic Press.

[1]  Sumner P. Davis,et al.  Rovibrational intensities and electric dipole moment function of the X2Π hydroxyl radical , 1992 .

[2]  J. W. C. Johns,et al.  High-resolution far-infrared (20–350-cm −1 ) spectra of several isotopic species of H 2 O , 1985 .

[3]  Kojiro Takagi,et al.  Frequency measurement of pure rotational transitions of H20 from 0.5 to 5 THz , 1995 .

[4]  J. Flaud,et al.  Atlas of the High‐Temperature Water Vapor Spectrum in the 3000 to 4000 cm−1 Region , 1983 .

[5]  J. Makarewicz.  Rovibrational Hamiltonian of a triatomic molecule in local and collective internal coordinates , 1988 .

[6]  J. Makarewicz.  Exact solvable quantum models of rotating-vibrating triatomic molecules , 1988 .

[7]  Robert A. Toth,et al.  nu-2 band of H2 O-16 - Line strengths and transition frequencies , 1991 .

[8]  J. Kauppinen,et al.  New wave-number calibration tables for H2O, CO2, and OCS lines between 500 and 900 cm-1. , 1982, Applied optics.

[9]  S. Tashkun,et al.  A Refined Potential Energy Surface for the Electronic Ground State of the Water Molecule , 1994 .

[10]  L. Coudert.  Line frequency and line intensity analyses of water vapour , 1999 .

[11]  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 .

[12]  J. Makarewicz.  Rovibrational energy surfaces of triatomic water-like molecules , 1998 .

[13]  Toth,et al.  Water Vapor Measurements between 590 and 2582 cm-1: Line Positions and Strengths. , 1998, Journal of molecular spectroscopy.

[14]  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 .

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

[16]  J. Flaud,et al.  Rotational and vibrational dependences of collisional linewidths in the nnu(2)-(n-1)nu(2) hot bands of H2O from Fourier-transform flame spectra. , 1992, Applied optics.

[17]  P. Bunker,et al.  Molecular symmetry and spectroscopy , 1979 .

[18]  J. T. Hougen,et al.  Analysis of the microwave and far infrared spectrum of the water dimer , 1990 .

[19]  Jyrki K. Kauppinen,et al.  High-resolution spectrum of water vapor between 30 and 720 cm−1 , 1978 .

[20]  Tennyson,et al.  The Spectrum of Hot Water: Rotational Transitions and Difference Bands in the (020), (100), and (001) Vibrational States , 1997, Journal of molecular spectroscopy.

[21]  J. Flaud,et al.  Collisional widths of pure rotational transitions of H2O from Fourier-transform flame spectra , 1992 .

[22]  S. Mikhailenko,et al.  The 2ν2Band of Water: Analysis of New FTS Measurements and High-KaTransitions and Energy Levels☆ , 1997 .

[23]  S. Tashkun,et al.  Description of vibration-rotation energies of nonrigid triatomic molecules using the generating function method , 1992 .

[24]  J. Flaud,et al.  The interacting states (020), (100), and (001) of H216O , 1974 .

[25]  J. Flaud,et al.  The 2v 2, v 1 and v 3 bands of H2 16O , 1973 .

[26]  Toth.  Analysis of Line Positions and Strengths of H216O Ground and Hot Bands Connecting to Interacting Upper States: (020), (100), and (001). , 1999, Journal of molecular spectroscopy.

[27]  V. Horneman,et al.  High-resolution rotational absorption spectra of H 2 16 O, HD 16 O, and D 2 16 O between 110 and 500 cm -1 , 1995 .

[28]  William L. Smith,et al.  IMPACT OF A NEW WATER VAPOR CONTINUUM AND LINE SHAPE MODEL ON OBSERVED HIGH RESOLUTION INFRARED RADIANCES , 1998 .

[29]  R. L. Hawkins,et al.  Measurements of collisional linewidths in the nu(2) band of H(2)O from Fourier-transformed flame spectra. , 1992, Applied optics.

[30]  P. Bernath,et al.  K-Band Spectrum of Water in Sunspots , 1997 .

[31]  Camy-Peyret,et al.  High-Lying Rotational Levels of Water: Comparison of Calculated and Experimental Energy Levels for (000) and (010) up to J = 25 and 21. , 1999, Journal of molecular spectroscopy.

[32]  J. Tennyson,et al.  Spectroscopy from first principles: a breakthrough in water line assignments , 1999 .

[33]  L. Coudert.  Analysis of the rotational levels of water , 1992 .

[34]  P. Bernath,et al.  The Emission Spectrum of Hot Water in the Region between 370 and 930 cm−1 , 1996 .

[35]  Bruce R. Johnson,et al.  Adiabatic separations of stretching and bending vibrations: Application to H2O , 1986 .

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

[37]  V. A. Savin,et al.  The near infrared, visible, and near ultraviolet overtone spectrum of water , 1999 .

[38]  L. H. Coudert,et al.  Analysis of the Line Positions and Line Intensities in the ν2Band of the Water Molecule , 1997 .