Relativistic rotation-vibrational energies for the CP molecule

Publication date: 15 May 2017 Source:Computational and Theoretical Chemistry, Volume 1108 Author(s): Chun-Sheng Jia, Teng He, Zheng-Wei Shui We solve the Dirac equation with the improved Tietz potential by using the supersymmetric shape invariance approach, and obtain the relativistic rotation-vibrational energy equation for diatomic molecules. We find that the relativistic effects subject to the relative motion of the ions increase slightly the vibrational energies for the X2∑+ state of the CP molecule. The improved Tietz potential energy model does not show any difference in comparison to the nonrelativistic results. It is observed that the behavior of the relativistic rotation-vibrational energies in larger rotational quantum numbers remains similar to that with zero rotational quantum number. Graphical abstract

Source: Computational and Theoretical Chemistry - March 24, 2017 Category: Chemistry Source Type: research