The Finite Element Method Vibrational analysis package (FEMVib) solves the vibrational Schrodinger equation to account for anharmonicity in molecular vibrational modes. It is unique in that it provides a convenient web-based application in which only a potential energy surface and some other parameters are required to evaluate the Schrodinger equation. It currently can treat three independent degrees of freedom and can also treat cylindrical boundary conditions in a molecule. However, some systems are best represented with spherical boundary conditions. The HC3O radical (which may be found in combustion chemistry) is most stable in a bent configuration, but at low energies can exist in a linear configuration. At the linear geometry its bending motions are subject to spherical boundary conditions. Similarly, the H2O Argon complex is best represented with spherical boundary conditions since The H2O can spin in all directions. The H2O Argon complex is a well-studied model of solvation and would provide an excellent model in which to test spherical boundary conditions. In this presentation I present progress on the upgrades to FEMVib, including the ability to treat spherical periodic boundary conditions, the ability to approximately treat the rest of the 3N-6 vibrational modes, and the benchmarking of the program after installation of updated packages that are part of the program.

Upgrades to FEMVib: A finite element method <i>ab initio</i> vibrational analysis program

256th National Meeting (2018)

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Upgrades to FEMVib: A finite element method ab initio vibrational analysis program