Solving the Schrödinger Equation for Helium-Like Ions with the Method of Configuration Weight Functions Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2019, Volume: 60, Number: 1, Pages: 1-6 Pages count : 6 DOI: 10.1134/S0022476619010013 | ||
Tags | correlation; He-like ions; Schrödinger equation; stiff equations; tridiagonal matrix algorithm | ||
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Abstract:
Schrödinger equations for helium-like ions from H − to Ar 16+ are solved by a novel method using the surfaces of the constant potential of electron-electron interaction. Similar to the method of configuration interaction, the wave function is represented as a linear combination of configuration wave functions, with the difference that their coefficients (referred to below as “configuration weight functions”), depend on the interaction potential. The basis functions are represented by the wave functions of noninteracting electrons in the Coulomb field of atomic nuclei. In the single-configuration approximation, the energies calculated for the ions appear to be lower than those calculated within the Hartree-Fock limit. The accuracy of energy calculations using three configurations (1s, 2s, and 3s functions) is close to the accuracy achieved with 35 configurations within the method of configuration interaction. The account of four configurations provides lower energies than those obtained by the configuration interaction method and slightly lower than those obtained with Hylleraas wave functions.
Cite:
Tapilin V.M.
Solving the Schrödinger Equation for Helium-Like Ions with the Method of Configuration Weight Functions
Journal of Structural Chemistry. 2019. V.60. N1. P.1-6. DOI: 10.1134/S0022476619010013 WOS Scopus РИНЦ
Solving the Schrödinger Equation for Helium-Like Ions with the Method of Configuration Weight Functions
Journal of Structural Chemistry. 2019. V.60. N1. P.1-6. DOI: 10.1134/S0022476619010013 WOS Scopus РИНЦ
Original:
Тапилин В.М.
Метод весовых функций конфигураций для решения уравнения Шредингера гелий-подобных ионов
Журнал структурной химии. 2019. Т.60. №1. С.5-10. DOI: 10.26902/jsc_id38705 RSCI РИНЦ
Метод весовых функций конфигураций для решения уравнения Шредингера гелий-подобных ионов
Журнал структурной химии. 2019. Т.60. №1. С.5-10. DOI: 10.26902/jsc_id38705 RSCI РИНЦ
Dates:
Submitted: | Sep 5, 2018 |
Accepted: | Sep 14, 2018 |
Published print: | Jan 1, 2019 |
Published online: | Apr 23, 2019 |
Identifiers:
Web of science | WOS:000465500100001 |
Scopus | 2-s2.0-85064812345 |
Elibrary | 38676875 |
Chemical Abstracts | 2019:869391 |
OpenAlex | W2940755328 |