title: Theoretical investigation of electronic states and spectroscopic properties of tellurium selenide molecule employing relativistic effective core potentials.
abstract: Ab initio based relativistic configuration interaction calculations have been performed to study the electronic states and spectroscopic properties of tellurium selenide (TeSe) - the heaviest heteronuclear diatomic group 16-16 molecule. Potential energy curves of several spin-excluded (Λ-S) electronic states of TeSe have been constructed and spectroscopic constants of low-lying bound Λ-S states within 3.85 eV are reported in the first stage of calculations. The X(3)Σ(-), a(1)Δ and b(1)Σ(+) are found as the ground, first excited and second excited state, respectively, at the Λ-S level and all these three states are mainly dominated by …π(4)π(*2) configuration. The computed ground state dissociation energy is in very good agreement with the experimental results. In the next stage of calculations, effects of spin-orbit coupling on the potential energy curves and spectroscopic properties of the species are investigated in details and compared with the existing experimental results. After inclusion of spin-orbit coupling the X(3)(1)Σ(-)(0(+)) is found as the ground-state spin component of TeSe. The computed spin-orbit splitting between two components of X(3)Σ(-) state is 1285 cm(-1). Also, significant amount of spin-orbit splitting are found between spin-orbit components (Ω-components) of several other excited states. Transition moments of some important spin-allowed and spin-forbidden transitions are calculated from configuration interaction wave functions. The spin-allowed transition B(3)Σ(-)-X(3)Σ(-) and spin-forbidden transition b(1)Σ(+)(0(+))-X(3)(1)Σ(-)(0(+)) are found to be the strongest in their respective categories. Electric dipole moments of all the bound Λ-S states along with those of the two Ω-components of X(3)Σ(-) are also calculated in the present study.
authors: Department of Physics, Tripura University, Suryamaninagar 799022, Tripura, India. Electronic address: surya_ju@yahoo.com.
authors: Surya
authors: S
authors: Chattopadhyaya
authors: Department of Physics, Tripura University, Suryamaninagar 799022, Tripura, India.
authors: Abhijit
authors: A
authors: Nath
authors: Department of Chemistry, Physical Chemistry Section, Jadavpur University, Kolkata 700032, India.
authors: Kalyan Kumar
authors: KK
authors: Das
mesh_terms: D004583:Electrons; D008958:Models, Molecular; D018036:Selenium Compounds / Q000737:chemistry*; D013057:Spectrum Analysis; D013691:Tellurium / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D018036:Selenium Compounds; D013691:Tellurium
keywords: Configuration interaction; Electronic states; Potential energy curves; Relativistic effective core potentials; Spin–orbit coupling; Tellurium selenide