Rydberg and valence-shell character as functions of internuclear distance in some excited states of CH,NH, H2, and N2 |
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| Authors: | R.S. Mulliken |
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| Affiliation: | Laboratory for Molecular Structure and Spectra, Department of Physics, University of Chicago, Chicago, Illinois 60637, USA; IBM Research Laboratory, Monterey and Cottle Roads, San Jose, California 95114, USA |
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| Abstract: | SCF MO computations have been carried out on several excited states of CH and NH in which the excited MO 4σ is a Rydberg or near-Rydberg MO at internuclear distances R near that (Re) of equilibrium in the ground state, but becomes an antibonding valence-shell MO as R increases toward dissociation. For the lowest 3Πg state of H2 and the lowest 3Πg and 3Πu states of N2 the extent of 3dπ Rydberg character in the excited MO as a function of R for some R values ? Re is evaluated by SCF MO computations. |
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