Ab Initio Theory of Water and Methane Frequencies and Opacities

Details Ab Initio Theory of Water and Methane Frequencies and Opacities Ab Initio Theory of Water and Methane Frequencies and Opacities

Dec 2002

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2002agufmsa71a..10s&link_type=abstract

American Geophysical Union, Fall Meeting 2002, abstract #SA71A-10

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0343 Planetary Atmospheres (5405, 5407, 5409, 5704, 5705, 5707)

Scientific paper

The prediction of frequencies and intensities for molecular ro-vibrational transitions by ab initio techniques is entering an exciting new era. Whereas the best twentieth century calculations of hydrogen containing molecules, such as water and methane, could predict fundamental frequencies with errors of several wave numbers, it is now possible to make predictions with errors of much less than one wave number. This level of accuracy is acheivable only when one uses an accurate electron correlation treatment, extrapolates the one-electron basis to the complete basis set limit, includes an accurate treatment of core-valence correlation, includes the scalar one and two electron relativistic effect, and accounts for the breakdown of the Born-Oppenheimer approximation. These techniques are used with two different goals. First we have been honing these techniques to maximize our predictive ability. This will be especially important for methane, where spectral conjestion has made the assignment of the experimental spectrum an impossible task. It is the hope that our calculations will make the assignment possible. Secondly we have studied the prediction of isotopic shifts for water. This requires accurate first and second order Born-Oppenheimer breakdown terms. It is hoped that this will enable us to leverage the large amount of data for the principle isotopomer to produce equal amounts of reliable data for all other isotopomers.

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