HOW DIFFERENT ARE {\it ORTHO} AND {\it PARA} HYDROGEN? A COMPUTATIONAL EXAMINATION OF POTENTIALS, BOUND STATES, AND SCATTERING OF HYDROGEN COMPLEXES
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Date
2008
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Publisher
Ohio State University
Abstract
The interaction between molecular hydrogen and other molecules is studied through {\it ab initio} calculations with a focus on differences in behavior between {\it ortho} and {\it para} hydrogen. These differences manifest themselves in various ways, including in the rotational spectra of complexes}, J. Chem. Phys. {\bf 127}, 054305 (2007).}$^{,}$}, J. Chem. Phys. {\bf 115}, 5155 (2001).} and in pressure broadening cross sections.}, 4069 (2000).} Two specific systems, H$_{2}$-HCN and H$_{2}$-OCS, will be examined. For H$_{2}$-HCN, a new 4-D potential surface will be presented along with bound state and scattering calculations, while for H$_{2}$-OCS new calculations utilizing a previously presented potential} will be discussed. These two systems display markedly different ground state geometries that lead to different behavior of the {\it ortho} and {\it para} hydrogen complexes. In addition to the specific systems a more general discussion will examine the effect of potential anisotropy and ground state geometry on the properties of hydrogen complexes and how the differences between {\it ortho} and {\it para} interactions can be used.
Description
Z. Yu, et al.M. Ishiguro, et al.M. Mengel, D.C. Flatin, and F. C. De Lucia, J. Chem. Phys. 112K.J. Higgins, Z. Yu, and W. Klemperer, 62nd International Symposium on Molecular Spectroscopy (2007).
Author Institution: Spectral Sciences, Inc., Burlington, MA 01803; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138
Author Institution: Spectral Sciences, Inc., Burlington, MA 01803; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138