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Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation
Author(s) -
Mejrissi Leila,
Habli Héla,
Oujia Brahim,
Gadéa Florent Xavier
Publication year - 2018
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.25680
Subject(s) - diabatic , adiabatic process , atomic physics , chemistry , excited state , ionic bonding , ion , dipole , hydride , strontium , molecular physics , hydrogen , physics , quantum mechanics , organic chemistry
Adiabatic and diabatic studies are performed for the strontium hydride ion (SrH) + . Potential energy surface and electric dipole moment for the ground and all excited states dissociating up to the charge transfer ionic limit Sr 2+ H − have been investigated and analyzed in adiabatic and diabatic representations. The adiabatic approach uses the pseudo potential for the strontium atom complemented by core polarization potential operators, reducing the calculation to a two effective electrons system where full configuration interaction can be easily performed. The adiabatic results have been improved by a simple correction of the hydrogen electron affinity for all 1 Σ + states. The diabatic results reveal the strong imprint of the charge transfer ionic state in the 1 Σ + adiabatic states.