Advertisement

Generalized relativistic effective core potential calculations of the adiabatic potential curve and spectroscopic constants for the ground electronic state of the Ca2 molecule

Authors

  • Nikolai S. Mosyagin,

    Corresponding author
    1. Department of Physics, St.-Petersburg State University, Saint-Petersburg, Russia
    • Neutron Research Department, Petersburg Nuclear Physics Institute, Gatchina, Leningrad District 188300, Russia
    Search for more papers by this author
  • Aleksander N. Petrov,

    1. Neutron Research Department, Petersburg Nuclear Physics Institute, Gatchina, Leningrad District 188300, Russia
    2. Department of Physics, St.-Petersburg State University, Saint-Petersburg, Russia
    Search for more papers by this author
  • Anatoly V. Titov,

    1. Neutron Research Department, Petersburg Nuclear Physics Institute, Gatchina, Leningrad District 188300, Russia
    2. Department of Physics, St.-Petersburg State University, Saint-Petersburg, Russia
    Search for more papers by this author
  • Andrei V. Zaitsevskii

    1. Neutron Research Department, Petersburg Nuclear Physics Institute, Gatchina, Leningrad District 188300, Russia
    2. Kurchatov NBICS Center, NRC “Kurchatov Institute”, Moscow, Russia
    Search for more papers by this author

Petersburg Nuclear Physics Institute, Gatchina, St.-Petersburg District 188300, Russia. E-mail: mosyagin@pnpi.spb.ru

Abstract

The potential curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the inline image ground state of the Ca2 molecule are calculated with the help of the generalized relativistic effective core potential method, which allows one to exclude the inner core electrons from the calculations and to take the relativistic effects into account effectively. Extensive generalized correlation basis sets were constructed and used. The scalar relativistic coupled cluster method with corrections for high-order cluster amplitudes is used for the correlation treatment. The results are analyzed and compared with the experimental data and corresponding all-electron results. © 2013 Wiley Periodicals, Inc.

Ancillary