# THE VALENCE BOND AUFBAU PRINCIPLE FOR MOLECULAR EXCITED STATES

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9193

Files Size Format View
1972-Y-07.jpg 88.38Kb JPEG image

 Title: THE VALENCE BOND AUFBAU PRINCIPLE FOR MOLECULAR EXCITED STATES Creators: Huestis, D. L.; Goddard, W. A., III Issue Date: 1972 Publisher: Ohio State University Abstract: A modified Aufbau principle is presented. This principle is based on generalized valence bond orbitals (with spatial projection) rather than the traditional molecular orbits. The last (excited) orbital of the system is modeled after the series of one-electron diatomic molecules. The forms of the energy curves can then be qualitatively predicted. These ideas are illustrated for the case of the low-lying excited $^{1,3}\Sigma ^{+}$ states of $H_{2}$. Specifically included are discussions of the binding (e.g., multiple minima) and orbital character in the B $^{1}\Sigma_{u}^{+}$ and E, F $^{1}\Sigma_{g}^{+}$ states. Description: Author Institution: Department of Chemistry Building 148--72, California Institute of Technology URI: http://hdl.handle.net/1811/9193 Other Identifiers: 1972-Y-7