Physics
Scientific paper
Jun 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferj03p&link_type=abstract
"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec
Physics
Theory
Scientific paper
Since its inception in 1975 by Anderson, has been successfully applied to a wide range of electronic and vibrational problems. In the latter case, it has been shown to be a powerful method for studying highly fluxional systems exhibiting large amplitude vibrational motions. We report here our recent work developing a new DMC algorithm capable of treating rotational excited states. We first develop the appropriate coordinates, nodal structures, and re-crossing corrections for this problem. Then, using H_3O^+ and D_3O^+ as model systems, we show that our method can successfully describe a range of rotational states from mid0,0,0> to {1}/{√{2}} (mid10,10,0 > + mid 10,-10,0 >). In particular, we examine the combined effects of rotational and zero-point vibrational motion on the geometric structure of the molecules. Finally, we find the mid 10,0,0 > state to be somewhat problematic but show that the problem is straightforward to identify and has a well-defined solution.
J. B. Anderson, J. Chem. Phys., 63, 1499 (1975).
X. Huang, S. Carter, and J. Bowman, J. Chem. Phys., 118, 5431 (2003).
McCoy Anne B.
Petit Andrew S.
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