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Дата последнего поиска статьи во внешних источниках: 16 января 2019 г.
Аннотация:In present work we revisit the problem of atomic orbitals from the positions mostly dictated by semi-empirical approaches in quantum chemistry. To construct basis set, having proper nodal structure and simple functional form of orbitals and representing atomic properties with reasonable accuracy, Ansatz based on gradual improvement of hydrogen atomic orbitals is proposed. According to such Ansatz several basis sets with different number of variable parameters are considered and forms of orbitals are obtained for the 2nd row elements either by minimization their ground state energy (direct problem) or by extracting from atomic spectra (inverse problem). It is shown that so derived three and four parametric basis sets provide accurate convergence of atomic properties, being, however, substantially provident for computational requirements and, what is more important, simple to handle in analytic models of quantum chemistry. Since discussed Ansatz allows generalization for heavier atoms, our results may be considered not only as a solution for light elements, but also as a proof of concept with possible further extension to a wider range of elements.