MRD Cl calculation of the first and second ionization potential of OH |
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| Affiliation: | 1. Charles University in Prague, Faculty of Mathematics and Physics, Department of Chemical Physics and Optics, Ke Karlovu 3, Prague 2 CZ-12116, Czech Republic;2. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, Prague 6 CZ-16610, Czech Republic;1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;2. Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China;1. College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China;2. College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China |
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| Abstract: | Multireference Cl calculations are reported for OH(2Π). OH+ (3Σ−), and OH2+ (4Σ−) using several basis sets. Ionization potentials derived from the potential curves are compared to previous calculations and to experimental values. We show that the errors obtained from the calculations can be traced to the difficulty in obtaining an accurate treatment of the ionization energy of the oxygen atom. No experimental artifact needs to be invoked to explain the discrepancy with the experimental results. |
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