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A density-functional study on the formation of Mo(2)2+.

Reinaldo Pis Diez1, Julio A Alonso

  • 1Centro de Química Inorgánica (CEQUINOR), Consejo Nacional de Investigaciones Cientificas y Técnicas (CONICET), Unìversidad Nacional de La Plata (UNLP), Departamento de Química, Facultad de Ciencias Exactas, La Plata, Argentina. pis_diez@quimica.unlp.edu.ar

The Journal of Chemical Physics
|October 15, 2005
PubMed
Summary

Metastable states in doubly ionized molybdenum dimers were identified using density-functional theory. These states are stable enough for experimental detection and can be formed using specific projectile ions.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Atomic and Molecular Physics

Background:

  • Doubly ionized molybdenum dimer (Mo2^2+) is a species of interest for its potential applications.
  • Understanding its electronic structure and stability is crucial for its synthesis and study.

Purpose of the Study:

  • To investigate the existence and properties of metastable states in the doubly ionized molybdenum dimer.
  • To explore potential methods for producing Mo2^2+ via electron-capture processes.

Main Methods:

  • Gradient-corrected scalar-relativistic density-functional theory was employed for calculations.
  • The energy range and lifetimes of metastable states were determined.

Main Results:

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  • Seventeen metastable states were identified within a 6.5 eV energy range.
  • These states possess sufficient lifetimes for experimental observation.
  • The electron-capture process using Ar+ ions was confirmed as a viable production route for Mo2^2+.
  • Projectile ions with ionization potentials between 13.01 and 15.34 eV were found suitable for Mo2^2+ production.

    • Conclusions:

    • The study confirms the existence of experimentally detectable metastable states in Mo2^2+.
    • Argon ions (Ar+) are effective projectiles for producing Mo2^2+ through electron capture.
    • The findings provide insights into the synthesis and stability of doubly ionized molybdenum dimers.