A three-dimensional discrete variable representation (DVR), a method for approximating solutions to the Schrödinger equation, is developed for the study of weakly bound argon – haloethylene complexes for the purpose of understanding quantum tunneling in those species. The DVR is based on the asymmetric top molecule rotational Hamiltonian with the inclusion of the radial and orbital motion of the argon atom to generate the kinetic energy terms. The potential energy, as is the case with all DVR’s, is represented as a diagonal matrix of the values of the interaction potential between the two species calculated on a set of grid points. The DVR is first applied to the well-characterized argon–cis-1,2-difluoroethylene complex before being extended to the less fully understood argon–vinyl chloride species. Initial results show that the DVR is able to produce reasonable and well-behaved wave functions for ground and excited states that predict the structure of the argon cis-1,2-difluoroethylene complex in a way that agrees with previous spectroscopic data. Comparisons will be made with the spectroscopically determined tunneling splitting in argon–cis-1,2-difluoroethylene and the results of previously presented one- and two-dimensional DVR calculations. The new three-dimensional DVR will be used to provide insight into the spectrum of argon-vinyl chloride.

Understanding tunneling in weakly bound complexes through the utilizaton of three-dimensional discrete variable representation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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