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Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2OWe discuss current ab initio methods for determining potential energy surfaces, in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of oxygen-rich stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss the current results for the potential energy and dipole moment ground state surfaces generated at NASA Ames. We show that it is necessary to account for such effects as core-valence Correlation energy to generate a PES of near spectroscopic accuracy. We also describe how we solve the ro-vibrational problem to obtain the line positions and intensities that are needed for opacity sampling.
Document ID
20020032683
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA United States)
Date Acquired
August 20, 2013
Publication Date
January 1, 1996
Subject Category
Atomic And Molecular Physics
Meeting Information
Meeting: 178th IAU Symposium on Molecules in Astrophysics Probes and Processes
Location: Leiden
Country: Netherlands
Start Date: July 1, 1996
End Date: July 5, 1996
Sponsors: International Astronomical Union
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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