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AbstractThe system of ten low-lying electronic states of a helium atom placed in the center of an impenetrable spherical cavity of radius Rc is studied for the case of small… Click to show full abstract
AbstractThe system of ten low-lying electronic states of a helium atom placed in the center of an impenetrable spherical cavity of radius Rc is studied for the case of small cavities. The methods for numerical and qualitative study of the atomic systems in small cavities are analyzed. The problem is studied by the finite-difference variants of the restricted SCF, the simple restricted CI and explicitly correlated Hylleraas-type approximations (for S-states). The limited applicability of the SCF approximation for excited states is demonstrated. The importance of the relatively low-lying configurations 2p2 and corresponding states 1S, 3P and 1D is confirmed by numerical calculations and correlation diagrams.
Journal Title: Theoretical Chemistry Accounts
Year Published: 2017
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