Computer Science
Scientific paper
Jun 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferj04h&link_type=abstract
"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec
Computer Science
Theory
Scientific paper
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_{5}^{+} a challenging system to study. Using Diffusion Monte Carlo we have had previous success studying vibrationally excited states of CH_{5}^{+}. Here we focus on modeling rotationally excited states using Diffusion Monte Carlo. Following our success with H_{3}O^{+} and D_{3}O^{+} 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_{5}^{+} 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_{5}^{+}.
Hinkle Charlotte E.
McCoy Anne B.
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