NEW RESULTS FOR THE POTENTIAL ENERGY SURFACES AND VIBRATIONAL STRUCTURE OF CERTAIN OF THE LOW-LYING STATES OF $H_{2}O^{+}$ "MCSCF-CI

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1975

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Ohio State University

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calculations have been performed on certain of the low-lying electronic states of H2O+, using basis sets of double zeta plus polarization quality. In addition, the vibrational analysis of the X~2B1 and β2B2 states has been carried out. The results of these calculations will be presented and discussed with respect to both other calculations and available experimental data.

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Author Institution: Chemistry Division, Argonne National Laboratory

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