Spectroscopic properties and molecular constants of the ground and excited states of SF molecule

Abstract

The potential energy curves (PEC) for the ground state (X2∏) and three excited states (4∑-, 2∑-, 2Δ) of SF molecule are computed using the multireference configuration interaction method and the basis sets aug-cc-pV6Z where the Davidson correction is considered as an approximation to full CI. The separation parameters (Re, ωe, ωeχe, D0, De, Be and αe) are evaluated using the PEC of SF. The spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of SF, some vibrational states of SF are predicted when J=0 by numerically solving the radical Schrödinger equation of nuclear motion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.

Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

“…Our final estimation of R e for SF radical, 0.15935 nm, deviates just ∼ 0.17% from the experimental result of 0.1596244 (22) nm. [10] Comparing our result with previous theoretical predictions, it is found that our datum agrees with those values quite well, especially with recent CCSD(T) [21][22][23][24] and MRCI [24][25][26][27][28] computations. As all other theoretical studies have been done either within small-to moderate-size basis sets…”

“…[10] The modified RKR method was used by Reddy et al [11] to determine the vibrational energy levels and dissociation energy of the SF molecule. Theoretically, the methodologies of the HF, [12] CNDO/2, [13] CI, [14] CEPA, [14] DFT, [15][16][17] G2, [18][19][20] G3, [20] CCSD(T), [21][22][23][24] MRCI, [24][25][26][27][28] and R-matrix [29] were performed for this radical on its geometrical, thermodynamic, and electron collision properties. In these studies, computation results of the equilibrium bond length derived from the CCSD(T) and the MRCI methods with the basis set superior than aug-cc-pVQZ, 1.5983 Å, [24] 1.605 Å, [26] 1.5991 Å, [27] and 1.6040 Å, [28] were closer to experimental results than other approaches, such as MP2, DFT, and CEPA.…”

Infrared diode laser spectroscopy of O2—N2O van der Waals complex in the ν1symmetric stretch region of N2O

“…Because of the nonzero electron spin introduced by the presence of one or more unpaired electrons, the spectra of openshell molecules and complexes are relatively complicated and their analyses remain a great challenge. [1][2][3][4] Despite the importance of molecular oxygen in many fields, intermolecular interactions, specifically the interactions between oxygen and other molecules, are not well understood. For example, the available spectroscopic data for oxygen-containing complexes are limited to Ne-O 2 , [5] Ar-O 2 , [6,7] O 2 -H 2 O, [8][9][10][11] O 2 -SO 2 , [12,13] O 2 -N 2 O, [14,15] O 2 -HF, and O 2 -DF.…”