Water line lists close to experimental accuracy using a spectroscopically determined potential energy surface for H2O16, H2O17, and H2O18

Sergei V. Shirin, Nikolay F. Zobov, Roman I. Ovsyannikov, Oleg L. Polyansky, Jonathan Tennyson
2008 Journal of Chemical Physics  
Line lists of vibration-rotation transitions for the H 2 16 O, H 2 17 O, and H 2 18 O isotopologues of the water molecule are calculated, which cover the frequency region of 0 -20 000 cm −1 and with rotational states up to J =20 ͑J = 30 for H 2 16 O͒. These variational calculations are based on a new semitheoretical potential energy surface obtained by morphing a high accuracy ab initio potential using experimental energy levels. This potential reproduces the energy levels with J = 0, 2, and 5
more » ... sed in the fit with a standard deviation of 0.025 cm −1 . Linestrengths are obtained using an ab initio dipole moment surface. That these line lists make an excellent starting point for spectroscopic modeling and analysis of rotation-vibration spectra is demonstrated by comparison with recent measurements of Lisak and Hodges ͓J. Mol. Spectrosc. ͑unpublished͔͒: assignments are given for the seven unassigned transitions and the intensity of the strong lines are reproduced to with 3%. It is suggested that the present procedure may be a better route to reliable line intensities than laboratory measurements.
doi:10.1063/1.2927903 pmid:18554012 fatcat:w6pqwjduwncnlma2mzooss6v3m