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The H, H 2 + , and HeH 2+ systems confined by an impenetrable spheroidal cavity: Revisited study via the L agrange‐mesh approach
Author(s) -
OlivaresPilón Horacio,
Cruz Salvador A.
Publication year - 2017
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.25399
Subject(s) - atomic physics , ion , physics , electron , dipole , function (biology) , chemistry , quantum mechanics , biology , evolutionary biology
The one electron systems H, H2 +, and HeH2 +confined by an impenetrable spheroidal cavity are revisited in the frame of the Lagrange‐mesh method. The Born–Oppenheimer approximation where the nuclei are clamped at the foci is considered. Benchmark results of the total energy are obtained as a function of the interfocal distance R and the eccentricity of the cavity ε = 1 / ξ 0. Dipole oscillator strengths are calculated for the molecular ions H2 +and HeH2 +.