A green's function calculation of the lowest ionization potential of some radicals |
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| Affiliation: | 1. Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;2. Laboratory for Synchrotron Radiation and Femtochemistry, Paul Scherrer Institute, Villigen 5232, Switzerland;3. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China |
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| Abstract: | By using the so-called two particle-hole extended Tamm-Dancoff Approximation (2ph ex-TDA) to the one-particle Green's function (GF), we calculated the lowest ionization potentials (IP) for the radicals NO, NS, PO, PS, CF, NH2, HCO and FCO. Though these molecules have an open-shell electronic structure, for which the usual (closed shell) GF development cannot be applied, we circumvented this difficulty by reversing in the actual calculation the physical order of the ionization process. The underlying ab initio SCF calculations were performed by using basis sets of double- to triple-zeta quality plus polarization functions. A comparison of the 2ph ex-TDA results with experiment shows the satisfactory usual accuracy (⋍0.2ev) of this method. A short comparison with other ΔSCF results is also done. A theoretical prediction for the ionization potential of the PS radical, where no experimental values are available, is finally proposed. |
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