International Journal of Computational and Theoretical Chemistry

Volume 3, Issue 5, September 2015

  • Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra

    Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi

    Issue: Volume 3, Issue 5, September 2015
    Pages: 34-44
    Received: 15 September 2015
    Accepted: 24 September 2015
    Published: 19 October 2015
    Abstract: In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F+, RbF2-, Rb3F2+, and Rb2F3- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set fo... Show More