Article ID Journal Published Year Pages File Type
1411506 Journal of Molecular Structure 2009 5 Pages PDF
Abstract
We refine the analytic treatment developed by Yamada et al. [K.M.T. Yamada, G. Winnewisser, P. Jensen, J. Mol. Struct. 695-696 (2004) 323] to explain the torsional splittings observed for HSOH. Here we find that in addition to the cis- and trans-tunnelling matrix elements, WcandWt, the parameter originating from the torsion-rotation cross-term, ξJ^τJ^z, is also important. The torsional splittings of HSOH have a peculiar nature in that their magnitudes change cyclically with K with a period of approximately three. The previous treatment reproduced one cycle of this variation. Adjusting the three parameters of the current version to experimental data, which now extend to K=5, the calculated splittings reproduce the experimental results quite well. The cyclic pattern is now calculated to extend over at least three cycles.
Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
Authors
, , , , , ,