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The H(2)O(++) Ground State Potential Energy Surface.

Bunker1, Bludsky, Jensen

  • 1Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, K1A 0R6, Canada

Journal of Molecular Spectroscopy
|November 30, 1999
PubMed
Summary
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The study maps the potential energy surface of the water dication (H2O++), revealing a metastable minimum and a dissociation pathway. Resonance calculations show isotopic shifts in H2O++, D2O++, and T2O++ lowest energy states.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Physics

Background:

  • The electronic structure and potential energy surfaces of small molecular dications are crucial for understanding chemical bonding and reactivity.
  • Investigating the water dication (H2O++) provides insights into the behavior of highly charged molecular systems.

Purpose of the Study:

  • To calculate and characterize the ground electronic state potential energy surface of the water dication (H2O++).
  • To determine the parameters of an analytical function representing the surface up to dissociation limits.
  • To identify and analyze metastable states and resonances on the potential energy surface.

Main Methods:

  • Ab initio theory calculations using the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction (cc-pVQZ CASSCF-SOCI) method.

Related Experiment Videos

  • Calculation of 129 points on the potential energy surface.
  • Determination of parameters for an analytical representation of the surface.
  • Application of the stabilization method to calculate resonances.

    • Main Results:

    • A metastable minimum was found on the H2O++ potential energy surface at 43,600 cm(-1) above the H(+) + OH(+) dissociation energy, with a linear geometry (D(infinityh)) and an OH bond length of 1.195 Å.
    • A saddle point was identified on the dissociation path to H(+) + OH(+) at 530 cm(-1) above the minimum, with linear geometry (C(infinity Kv)) and OH bond lengths of 1.121 and 1.489 Å.
    • The lowest resonance energies for H2O++, D2O++, and T2O++ were calculated relative to the metastable minimum as 1977(85), 1473(25), and 1249(10) cm(-1), respectively, with resonance widths in parentheses.

    Conclusions:

    • The study provides a detailed characterization of the H2O++ potential energy surface, including a metastable minimum and dissociation pathways.
    • The calculated resonance positions demonstrate isotopic effects in the stability and energy levels of the water dication.
    • The findings contribute to a deeper understanding of the theoretical chemistry of multiply charged molecular ions.