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One and two body densities for excited states of the helium confined atom
Author(s) -
Luzón Álvaro,
Buendía Enrique,
Gálvez Francisco J.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26048
Subject(s) - excited state , atomic physics , helium atom , electron , atom (system on chip) , helium , kinetic energy , particle (ecology) , physics , quantum mechanics , oceanography , computer science , embedded system , geology
A study of the first excited states of the helium atom confined under impenetrable spherical walls is carried out. Both single particle and two body, intracule and extracule, densities are constructed. Crossing levels and Hund's rule are analyzed in terms of the contribution to the total energy from kinetic, electron–nucleus, and electron–electron energies. A study about the behavior of the single particle and two body densities is carried out. The Multiconfiguration Parameterized Optimized Effective Potential method is employed with a cut‐off factor to account for Dirichlet boundary conditions. Single particle density is analytically constructed whereas the Monte Carlo algorithm is used to calculate two body densities.