On the chemical bond complexity of the H2+ in 1-D: The ground-state avoided crossing
Computational and Theoretical Chemistry, ISSN: 2210-271X, Vol: 1205, Page: 113438
2021
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Article Description
The H2+ in 1-D is the simplest molecular system possible, where one can study the chemical bond. The 1-D H2+ shows complex and different features than that in 3-D. The 1-D model can be usually considered an approximation of 3-D. However, many interesting properties can be studied as the ground state covalent-ionic avoided crossing and chemical bond. We describe the unidimensional H2+ in the internuclear axis (axial configuration) and in the perpendicular direction to the internuclear axis (medial configuration). The 1/r (singular) and 1/(r+δ) (smoothed) Coulomb potentials with δ>0 are also considered in the Hamiltonian operator. The axial configuration can also be divided as ZeZ (proton-electron-proton, electron in between protons) and ZZe (proton-proton-electron, electron not between protons) or equivalently eZZ (electron-proton-proton) sub-configurations. The singular potential ( 1/r ) allows us to obtain diabatic quantum states with defined character. Contrarily, the adiabatic states with avoided crossings are obtained considering smoothed potential ( 1/(r+δ) ). The description of unidimensional H2+ in the internuclear axis shows an unusual curve of repulsive electronic energy for ground-state, which appear due to the ZeZ confining configuration.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S2210271X21002966; http://dx.doi.org/10.1016/j.comptc.2021.113438; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85114252583&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S2210271X21002966; https://dx.doi.org/10.1016/j.comptc.2021.113438
Elsevier BV
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