Show simple item record

dc.creatorCobb, M. G.en_US
dc.creatorMoran, T. F.en_US
dc.creatorBorkman, R. F.en_US
dc.date.accessioned2006-06-15T14:05:46Z
dc.date.available2006-06-15T14:05:46Z
dc.date.issued1978en_US
dc.identifier1978-RH-06en_US
dc.identifier.urihttp://hdl.handle.net/1811/10556
dc.descriptionAuthor Institution: School of Chemistry, Georgia Institute of Technologyen_US
dc.description.abstractPotential 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.extent109659 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAB INITIO POTENTIAL ENERGY SURFACES OF $H_{4}{^{+}}$en_US
dc.typearticleen_US


Files in this item

Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record