PROBING ROTATIONALLY EXCITED STATES OF CH$_{\mathrm{5}}^{\mathrm{+}}$ WITH DIFFUSION MONTE CARLO

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2009

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Ohio State University

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Protonated methane has long proven to be a challenging system for both experimentalists and theoreticians. The essentially flat potential surface comprised of 120 equivalent minima, coupled with a very fluxional molecule, make CH$_{\mathrm{5}}^{\mathrm{+}}$ a challenging system to study. Using Diffusion Monte Carlo we have had previous success studying vibrationally excited states of CH$_{\mathrm{5}}^{\mathrm{+}}$. Here we focus on modeling rotationally excited states using Diffusion Monte Carlo. Following our success with H$_{\mathrm{3}}$O$^{\mathrm{+}}$ and D$_{\mathrm{3}}$O$^{\mathrm{+}}$ we define our rotationally excited states by placing nodes at the zeros in the real rotational eigenstates of a symmetric top. We use this approach to analyze rotationally excited states of CH$_{\mathrm{5}}^{\mathrm{+}}$ through use of Fixed Node Diffusion Monte Carlo. We use the results of these simulations to analyze the rotation$/$vibration mixing in rotationally excited states of CH$_{\mathrm{5}}^{\mathrm{+}}$.

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Author Institution: Department of Chemistry, The Ohio State University, Columbus; OH 43210

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