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Effect of different subsets on convergence patterns of hyperspherical harmonic expansion for the S states of the helium atom
Author(s) -
Wang YiXuan,
Bu YuXiang,
Deng CongHao
Publication year - 1997
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/(sici)1097-461x(1997)64:6<661::aid-qua3>3.0.co;2-u
Subject(s) - helium atom , wave function , excited state , convergence (economics) , laguerre polynomials , ground state , harmonic , atom (system on chip) , function (biology) , atomic physics , helium , configuration interaction , chemistry , quantum mechanics , electron , electronic correlation , physics , evolutionary biology , computer science , economics , biology , embedded system , economic growth
Effects of different subsets on convergence patterns of hyperspherical harmonic (HH) expansions for the low‐lying 1 S and 3 S states of the helium atom have been investigated with the correlation‐function‐hyperspherical‐harmonic‐generalized‐Laguerre‐function (CFHHGLF) method by successively introducing HH subsets with the fixed three‐dimensional angular momentums ( l ) into the atomic wave functions. The eigenenergies given by the HH subsets of l =0, 1, 2, and 3 are in good agreement with the best s ‐, sp ‐, spd ‐, and spdf limits of variational configuration interaction (CI) calculations, respectively. The final eigenenergies of the ground state as well as the examined low‐lying excited 1 S and 3 S states are quite close to the exact Hylleraas CI (HCI) values at the sixth decimal place. Moreover, l =0 and l ≠0 expansion results also tell us that it is not necessary to take into account too many HHs at the given l , especially for higher l , and that the more the absolute electron correlation energies the bigger l it takes to obtain precise eigenenergies. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 661–668, 1997