EXCITED STATES OF CH$_5^+$ BY DIFFUSION MONTE CARLO

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2008

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Ohio State University

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Abstract

Understanding the spectrum of CH5+ is a problem of long standing interest. Of particular interest is gaining a better understanding of the two high resolution spectra; one observed by White et. al {}}, and one that is partially assigned observed by the Nesbitt group. {}} Using excited state Diffusion Monte Carlo techniques in combination with symmetry adapted linear combinations of the internal coordinates of CH5+, obtained from group theoretical analysis of the G240 CNPI group, we investigate the nature of the vibrationally, and rotationally excited states of CH5+. By probing CH5+ using these methods, we find that we are able to gain insights into the effects of the internal rotor motions of vibrationally excited states of CH5+.

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E. T. White, J. Tang, T. Oka, Science 284, 135 (1999).X. Huang., A. B. McCoy, J. M. Bowman, L. M. Johnson, C. Savage, F. Dong, D. J. Nesbitt, Science 311, 60 (2006).


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

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