Theoretical investigation of the diatomic Van der Waals systems Ca+He and CaHe

• Published in: Computational and theoretical chemistry 2017-08, Vol.1114, p.33-46
• Main Authors: Mtiri, Safa, Mejrissi, Leila, Habli, Héla, Al-Ghamdi, Attieh A., Oujia, Brahim, Gadéa, Florent Xavier
• Format: Article
• Language: English
• Subjects: Chemical Sciences; Dipole moment; or physical chemistry; Potential energy; Pseudo-potential; Spectroscopic parameters; Theoretical and; Van der Waals systems; Vibrational properties
• ISSN: 2210-271X; 2210-2728
• DOI: 10.1016/j.comptc.2017.05.025

[Display omitted] •Investigation of thepotential energy curves.•Determination of the spectroscopicproperties.•Investigation of the electric dipole moments and vibrational levels of diatomic molecules. An ab initio investigation has been performed for the ground and several excited states of Ca+He and CaHe systems. The potential energy curves, spectroscopic constants, vibrational levels energies and electric dipole moments have been calculated and analyzed. The ab initio method uses the pseudo-potentials technique, Core Polarization Potentials (CPP) and Full Configuration Interaction (FCI). The number of active electrons of Ca+He and CaHe are reduced to one and two active electrons, respectively. The examination of these numerous results shows interesting structures and behaviors resulting from a collision-induced process that involves calcium and helium atoms. An excellent agreement is found with the available results which confirms the reliability of our calculation.