Nonempirical parameters of the nonlocal core pseudopotential for the second and third row elements |
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Authors: | A S Meleshkin O B Tomilin I I Amelin |
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Institution: | (1) N. P. Ogarev Mordovia State University, Saransk |
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Abstract: | For the core pseudopotential (CP) model constructed in terms of Bonifacic-Huzinaga nonlocal CP theory, parameters of the local
component of CP are calculated for the second-and third-row elements. The resulting CP are associated with the Coulomb, exchange,
and correlation potentials created by the nuclear charge and electron density of the core electrons. The electronic structure
and potential energy surface are calculated for the hydrides of the second-row elements (LiH, CH4, NH3, H2O, HF); the calculations are performed by the nonempirical nonlocal CP method. The results of these calculations agree well
with those of SCF MO LCAO ab initio calculations and with experimental data. |
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Keywords: | |
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