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2 Rotation 3 4
2 Does CH5+ have 3
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Flip
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a Structure? 4 4
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Anne B. McCoy, The Ohio State University, CHE-0200968


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CH5+ Diffusion Monte Carlo studies, carried out on a fully ab
initio potential energy surface, developed by Joel M.
relative probability

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Bowman and his co-workers at Emory University,a
provide answers to the above question as well as
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implications of the structure to spectroscopy and
dynamics of this floppy molecular ion. Even at the
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zero-point level, CH5+ samples all 120 (5!) equivalent
minima on the potential surface, and, in the Monte
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Carlo simulation, the walkers move between the minima
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CH2D3+ through the two pathways shown at the top of this page.
rHH
rHD
In spite of this, the distributions at the left display clear
relative probability

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rDD evidence of structure. The vertical lines indicate the
total equilibrium HH distances, while the curves provide
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projections of a HH distance over the ground state wave
function. Partial deuteration breaks the symmetry and,
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in the case of CH2D3+, the ion becomes trapped in the
CD3+-H2 minimum energy structures.
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a A. B. McCoy , B. J. Braams, A. Brown, X. Huang, Z. Jin and J. M. Bowman, J. Phys. Chem. A, 2004, 108.
rHH [Å]