An Efficient Approximate Method for Calculating Pressure Shifting Coefficients.
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Abstract
While high quality spectroscopic data of Van der Waals complexes remain the best single source of information about intermolecular potential energy surfaces, those data are most sensitive to the region near the intermolecular potential energy minima. Thus, while they provide detailed information regarding the dependence of an atommolecule intermolecular potential on the intramolecular vibrational coordinate, this behaviour is most accurately determined for intermolecular distances significantly larger than those associated with vibrational inelasticity or vibrational predissociation. A better probe of the intramolecular stretching dependence of the potential at those relatively small intermolecular distances is provided by infrared or Raman pressure shifting
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Author Institution: Gueiph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo, Waterloo