Abstract
The potential energy curves (PECs) of the16 lowest electronic states in the representation 2s+1Λ (+/-) of the molecule ScTe have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The permanent dipole moment curves (PDMCs) and the spectroscopic constants such as vibrational harmonic frequency ωe, the internuclear distance at equilibrium Re, the rotational constant Be, and the electronic transition energy Te with respect to the ground state have been calculated for the different bound investigated electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 15 electronic states of the ScTe molecule are not yet investigated either experimentally or theoretically, they are investigated in the present work for the first time.
Highlights
Over the last decade, first principles-based methods which use only the atomic constants as input parameters for solving the Schrodinger equation have become the most powerful probes for investigating important number of physical and chemical properties for atoms, molecules and solids
Because of the lack of studies, either theoretical or experimental, for the excited electronic states of the molecule ScTe and based on our previous studies on diatomic molecules especially the scandium compounds ScO [9], ScS [10], ScF [11], ScCl [12], ScBr [13] [14] and ScI [15], we present in this paper ab initio investigations of the lowest lying electronic states of the ScTe molecule which have been performed via CAS-SCF/MRCI (Complete Active Space Self Consistent Field, Multireference Configuration Interaction) method
Correlation effects for the seven valence electrons have been taken into account through multireference calculations MRCI+Q where the entire CASSCF configuration space has been used as reference
Summary
First principles-based methods (ab initio methods) which use only the atomic constants as input parameters for solving the Schrodinger equation have become the most powerful probes for investigating important number of physical and chemical properties for atoms, molecules and solids. Korek are of great interest in many areas of science, e.g., in surface chemistry [1], catalysis [2], astrophysics [3]-[5], organometallic chemistry [6], and high-temperature chemistry [7]. They can serve as simple models for understanding the properties of more complex transition metal compounds. Diatomic molecules like ScTe are simple transition metal-containing systems in which d-electrons take part in bonding and provide ideal models for understanding the electronic structure and reactivity (chemiluminescent reactions). The only theoretical work for ScTe in literature is that of Wu et al [8] for the ground X2Σ+ state by using the density functional method DFT-B3LYP technique
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