1. The CuTe Molecule: Theoretical investigation of the electronic structure and dipole moments of the ground and lowest excited states with rovibrational calculations.
- Author
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Abdul Al, Saleh N., Srour, Mourtada H., and Harb, Tarek H.
- Subjects
DIPOLE moments ,EXCITED states ,ELECTRONIC structure ,SPIN-orbit interactions ,DENSITY functionals ,POTENTIAL energy - Abstract
[Display omitted] • The electronic structure of the CuTe molecule have been investigated. • MRCI and DFT methods have been used to probe the ground and excited states. • Spectroscopic constants are deduced from the potential energy curves. • The vibrational levels and dipole moments of Copper Telluride have been studied. The multireference configuration interaction calculation MRSDCI (with Davidson correction) has been performed to investigate the potential energy curves, the transition electronic energies T e , the spectroscopic constants (R e , ω e and B e), the transition and permanent dipole moments, and the vibrational levels corresponding to the ground and 18 excited electronic states of the molecule CuTe in the representation
2S+1 Λ(+/-) (neglecting the spin–orbit effects), whereas the PECs and the spectroscopic constants have been calculated for 27 states in the representation Ω(+/-) [including the spin–orbit (SO) effects]. The ground state equilibrium bond length and the vibrational frequency have also been investigated using the density functional theory (DFT), where different density functionals with different basis sets have been tested. This study represents the first theoretical study of the excited states of the CuTe molecule. Comparison of the present results with the available experimental ones shows an overall satisfying agreement. [ABSTRACT FROM AUTHOR]- Published
- 2024
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