DOI: 10.57760/sciencedb.j00213.00233
title: Theoretical investigation on spectroscopic properties of 18 Λ-S and 35 Ω states of the SH+ ion
title: SH+离子18个Λ-S态和35个Ω态光谱性质的理论研究

description: Based on theoretical frameworks such as icMRCI+Q and precise treatment of physical effects including scalar relativistic effects, core-valence electron correlation, complete basis set limit, and spin-orbit coupling effects, this article calculates the relevant spectroscopic and vibration-rotation transition data for 18 Λ-S and 35 Ω states of the SH⁺ ion. This dataset includes potential energy curves of 18 Λ-S and 35 Ω states; transition dipole moments for 12 pairs of transitions among 7 Ω states [X3Σ-0+, X3Σ-1, (1)2 1st well (υ'=0–8), (2)0+(υ'=0–5), (2)2 1st well (υ'=0–2), (2)1 1st well (υ'=0–2), and (3)0+(υ'=0–2)] that are less perturbed by other Ω states; and the distributions of the radiative lifetimes varying as the J' for the (2)21st well(υ′=0−2, +), (2)11st well(υ'=0−2, +), and (3)0+(υ'=0−2, +) states. Based on the above potential energy curves and transition dipole moments, by solving the vibrational-rotational Schrödinger equation of nuclear motion and the formulas (1—4) in this article, the spectral constants (Te, Re, ωe, ωexe, Be, αe, and De) and molecular constants of 16 Λ-S and 30 Ω bound and weakly bound states, as well as the vibration-rotation transition data of the above 12 pairs of transitions, including transition wavenumbers, Einstein A coefficients, vibrational branching ratios, weighted absorption oscillator strengths, wavelengths, radiative lifetimes and radiative widths of 5 excited Ω states [(1)21st well(υ'=0−8, J'=2, +), (2)0+(υ'=0–5, J'=0, +), (2)21st well(υ'=0−2, J'=2, +), (2)11st well(υ'=0–2, J'=1, +) , and (3)0+(υ'=0–2, J'=0, +)] are obtained.
description: Based on theoretical frameworks such as icMRCI+Q and precise treatment of physical effects including scalar relativistic effects, core-valence electron correlation, complete basis set limit, and spin-orbit coupling effects, this article calculates the relevant spectroscopic and vibration-rotation transition data for 18 Λ-S and 35 Ω states of the SH⁺ ion. This dataset includes potential energy curves of 18 Λ-S and 35 Ω states; transition dipole moments for 12 pairs of transitions among 7 Ω states [X3Σ-0+, X3Σ-1, (1)2 1st well (υ'=0–8), (2)0+(υ'=0–5), (2)2 1st well (υ'=0–2), (2)1 1st well (υ'=0–2), and (3)0+(υ'=0–2)] that are less perturbed by other Ω states; and the distributions of the radiative lifetimes varying as the J' for the (2)21st well(υ′=0−2, +), (2)11st well(υ'=0−2, +), and (3)0+(υ'=0−2, +) states. Based on the above potential energy curves and transition dipole moments, by solving the vibrational-rotational Schrödinger equation of nuclear motion and the formulas (1—4) in this article, the spectral constants (Te, Re, ωe, ωexe, Be, αe, and De) and molecular constants of 16 Λ-S and 30 Ω bound and weakly bound states, as well as the vibration-rotation transition data of the above 12 pairs of transitions, including transition wavenumbers, Einstein A coefficients, vibrational branching ratios, weighted absorption oscillator strengths, wavelengths, radiative lifetimes and radiative widths of 5 excited Ω states [(1)21st well(υ'=0−8, J'=2, +), (2)0+(υ'=0–5, J'=0, +), (2)21st well(υ'=0−2, J'=2, +), (2)11st well(υ'=0–2, J'=1, +) , and (3)0+(υ'=0–2, J'=0, +)] are obtained.