• Title of article

    Ab initio potential curves for the , and states of

  • Author/Authors

    Banerjee، نويسنده , , Sandipan and Montgomery Jr.، نويسنده , , John A. and Byrd، نويسنده , , Jason N. and Michels، نويسنده , , H. Harvey and Côté، نويسنده , , Robin، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2012
  • Pages
    5
  • From page
    138
  • To page
    142
  • Abstract
    We report ab initio calculations of the X 2 Σ u + , A 2 Π u and B 2 Σ g + states of the Ca 2 + dimer. All electron CAS + MRCI calculations are performed for the X 2 Σ u + and B 2 Σ g + states, while valence CAS + MRCI calculations using an effective core potential are used to describe the A 2 Π u state. A double well is found in the B 2 Σ g + state. Spectroscopic constants, vibrational levels, transition moments and radiative lifetimes are calculated for the most abundant isotope of calcium ( 40 Ca ). The static dipole and quadrupole polarizabilities, and the leading order van der Waals coefficients are also calculated for all three states.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2012
  • Journal title
    Chemical Physics Letters
  • Record number

    1933443