Calculation of the valence shell correlation effects on ionization potentials. A test on N2, C2N2 and H2NN |
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| Affiliation: | 1. Institute of Reactor Engineering and Technology, China Institute of Atomic Energy, Beijing 102413, China;2. School of Materials Science and Engineering, Hainan University, Haikou 570228, China;3. Shenzhen Menpad Technology Group Company Limited, Shenzhen 518000, China;1. Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China;2. College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China |
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| Abstract: | Two schemes for the definition of the valence space from an extended basis are proposed and tested for the calculation of ionic states in N2, C2N2 and H2NN. Good results are obtained with a projection scheme, leading to a 2h-1v model reproducing the essential features of the full basis 2h-1p results. Notably excellent agreement with experiment is obtained for the main ionization potentials in N2 and C2N2. Unsatisfactory results are instead given by a simple extension of the minimal basis set SCF space, indicating the importance of employing accurate occupied orbitals as a starting point. |
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