dc.creator Cobb, M. G. en_US dc.creator Moran, T. F. en_US dc.creator Borkman, R. F. en_US dc.date.accessioned 2006-06-15T14:05:46Z dc.date.available 2006-06-15T14:05:46Z dc.date.issued 1978 en_US dc.identifier 1978-RH-06 en_US dc.identifier.uri http://hdl.handle.net/1811/10556 dc.description Author Institution: School of Chemistry, Georgia Institute of Technology en_US dc.description.abstract Potential energy surfaces for the ground and excited states of $H_{2}-H_{2}{^{+}}$ have been calculated using SCF and limited CI techniques. Several orientations have been studied, with the $H_{2}$ and $H_{2}^{+}$ bond lengths restricted to their equilibrium values. A basis set of 28 symmetry-adapted Gaussian-type orbital was employed in the SCF and CI calculations. Perturbation techniques have been applied to the study of the asymptotic limits for the two states, Results show an interaction energy of approximately 1.6 eV for the ground state of the most stable geometry -- a perpendicular orientation with the $H_{2}{^{+}}$ molecule lying along the $C_{2}$ symmetry axis. All of the lowest electronically excited states were found to be repulsive. These ground and excited-state energy surfaces will be used in multistate-impact-para-meter calculations of the cross-sections for charge transfer reactions between $H_{2}$ and $H_{2}{^{+}}$. en_US dc.format.extent 109659 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title AB INITIO POTENTIAL ENERGY SURFACES OF $H_{4}{^{+}}$ en_US dc.type article en_US
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