Spectroscopic Properties and Potential Energy Surfaces of Electronic States of SbCl₂, SbBr₂, SbCl₂⁺ and SbBr₂⁺

Abstract

Spectroscopic properties and bending potential energy surfaces of 2B1, 2A1, 2A2, 2A2(2Πg), 4A2(4Πg), and 2B2 electronic states of SbCl2 and SbBr2, and three low-lying electronic states of SbCl2 + and SbBr2 +, (1A1, 3B1, 1B1), have been studied with complete active space self-consistent field (CASSCF) followed by multireference singles and doubles configuration interaction (MRSDCI) methods that included nearly 2 million configurations. The bond dissociation and adiabatic ionization energies of SbCl2, SbBr2, SbCl, and SbBr have been computed. The computed properties of these species are extensively compared with other group V dihalides.

Theoretical study on molecular properties of SbXn (X = F and Cl, n = 1–5) and SbXn− (X = F and Cl, n = 1–6) including spin–orbit coupling

“…We found a theoretical study of SbCl 2 using MRCI in the literature. 28 The MRCI calculations showed that the ground state of SbCl 2 was the 2 B 1 state, as in this work. However, the MRCI significantly overestimated the bond length (2.374 Å) 28 of SbCl 2 compared with that of CCSD(T)/AVQZ (2.333 Å).…”

“…However, no experimental results are available for SbX 2 (X = F and Cl) and its anions. We found a theoretical study of SbCl 2 using MRCI in the literature 28 . The MRCI calculations showed that the ground state of SbCl 2 was the 2 B 1 state, as in this work.…”

“…The MRCI calculations showed that the ground state of SbCl 2 was the 2 B 1 state, as in this work. However, the MRCI significantly overestimated the bond length (2.374 Å) 28 of SbCl 2 compared with that of CCSD(T)/AVQZ (2.333 Å). This discrepancy between MRCI and CCSD(T) is attributed to the small size of the basis set in previous MRCI calculations.…”