Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaBr Molecule

H. Jawhari, M. Korek, R. Awad, M. R. Sakr

Abstract


Sixteen doublet and nine quartet potential energy curves of the low-lying electronic states, in the 2s+1L(±) representation of the molecule CaBr, have been investigated via the Multireference Con?guration Interaction method (MRCI) and second-order Multireference Perturbation Theory (RPST2). The harmonic vibrational frequency we, the internuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment at the internuclear distance at equilibrium m have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv and the abscissas of the turning points Rmin and Rmax have been calculated for the studied electronic states. By comparing the values of the investigated data to the theoretical and experimental results available in the literature shows a good agreement. For the first time 15 new electronic states have been studied theoretically in the present work.


Full Text: PDF DOI: 10.5539/apr.v6n2p69

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Applied Physics Research   ISSN 1916-9639 (Print)   ISSN 1916-9647 (Online)

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