Theoretical Calculation of the Low-Lying Electronic States of the Molecule ScSe

Mahmoud Korek,Rawad Halabi

doi:10.4236/jmp.2015.615233

Abstract

Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1Λ(+/-), has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 14 lowest 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, 13 electronic states of the ScSe molecule are not yet investigated either experimentally or theoretically; they are investigated in the present work for the first time.

Highlights

The electronic structures and nature of chemical bonds between a transition metal and a main group element 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]
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
It is demonstrated that the strength of vibrational excitations depends on the variation of the dipole moment as function of geometry such that the dipole moment curves (DMCs) are considered important as they may help to obtain accurate predictions of transition intensities

Summary

Introduction

The electronic structures and nature of chemical bonds between a transition metal and a main group element 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. The only theoretical works for ScSe in literature are those of Wu

Methods

Results

Conclusion