Maddox and Poirier recently proposed a novel method for calculating stationary state wave functions and reaction probabilities in a multi-dimensional reactive scattering system. That work utilizes the well-known harmonic oscillator eigenfunctions and eigenenergies to describe the motion along bound degrees of freedom, which is modified by an Eckhart barrier along the system's reaction coordinate. In this work, we expand upon this model by using the Morse oscillator modified with a Gaussian coupling along the reaction coordinate to account for the anharmonic stretching of real bonds. We develop analytic expressions for the modified wavefunctions of the Morse oscillator. Additionally, we explore how the Gaussian coupling parameters affect the shape of the potential.

Development of an analytical Morse oscillator model for multi-dimensional reactive scattering

243rd National Meeting (2012)

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