These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Ab initio adiabatic and diabatic energies and dipole moments of the CaH+ molecular ion.
    Author: Habli H, Dardouri R, Oujia B, Gadéa FX.
    Journal: J Phys Chem A; 2011 Dec 08; 115(48):14045-53. PubMed ID: 22013968.
    Abstract:
    The diabatic and adiabatic potential-energy curves and permanent and transition dipole moments of the highly excited states of the CaH(+) molecular ion have been computed as a function of the internuclear distance R for a large and dense grid varying from 2.5 to 240 au. The adiabatic results are determined by an ab initio approach involving a nonempirical pseudopotential for the Ca core, operatorial core-valence correlation, and full valence configuration interaction. The molecule is thus treated as a two-electron system. The diabatic potential energy curves have been calculated using an effective metric combined to the effective Hamiltonian theory. The diabatic potential-energy curves and their permanent dipole moments for the (1)∑(+) symmetry are examined and corroborate the high imprint of the ionic state in the adiabatic representation. Taking the benefit of the diabatization approach, correction of hydrogen electron affinity was taken into account leading to improved results for the adiabatic potentials but also the permanent and transition electric dipole moments.
    [Abstract] [Full Text] [Related] [New Search]