Theoretical electronic structure of the cadmium monohalide molecules CdX (X = F, Cl, Br, I)

Abstract

The potential energy and dipole moment curves for the lowest electronic states in the representation 2s+1 Λ (±) of CdX (X = F, Cl, Br, I) molecules are investigated via complete active space self-consistent field (CASSCF) and multi-reference configuration interaction MRCI (single and double excitation with Davidson correction). For the bound states of CdX diatomic molecules the bond distances R e , the vibrational harmonic frequencies ω e , the rotational constants B e , the electronic energies relative to the ground state T e , and the permanent and transition dipole moments have been computed. The dissociation energy limits of the atomic levels of CdX compounds are also calculated. The transition dipole moment between the ground state X 2 Σ + and (2) 2 Σ + is investigated. Consequently, the transition dipole moment values of the upper state at its equilibrium position | µ 21 |, the emission angular frequency ω 21 , the Einstein coefficients of spontaneous and induced emissions (A 21 and B ω 21 ), the spontaneous radiative lifetime τ spon , the emission cross section σ 0 , the line strength and the emission oscillator strength f 21 are calculated along with the ionicity of the X 2 Σ + and (2)

Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations

“…For CdI, they used B3LYP functional and pseudopotential basis set, however, without specifying small/large core in the basis set. Later, Badreddine and Korek reported multi-reference configuration interaction calculations (MRCI) study on CdI with pseudopotential basis set utilizing large core (46 electrons) [22]. Recently, Li et al [23] reported calculations utilizing pseudopotential basis sets on the ground and excited states of CdI.…”

Electronic Structure with Dipole Moment and Rovibrational Calculation of Cadmium Chalcogenide Molecules CdX (X = Se, Te)

“…The lack of theoretical studies on the halides and chalcogenides of transition metals motivated us to investigate the transition-metal halides − in previous works. In the present research, we examine the CdSe and CdTe molecules.…”