Microwave Spectrum and Structure of Sulfur Difluoride

Abstract

Sulfur difluioride has been identified and characterized from its microwave spectrum. The analysis of rotational transitions for both sulfur difluoride-32 and sulfur difluoride-34 shows that this molecular species has C(2v) symmetry with a bond length of 1.589 angstroms, a bond angle of 98 degrees 16', and a dipole moment of 1.05 Debye.

Ab initio calculations on SF2 and its low-lying cationic states: Anharmonic Franck-Condon simulation of the uv photoelectron spectrum of SF2

“…Geometry optimizations on the 2 + were carried out employing the restricted-spin coupledcluster single and double plus perturbative triple excitation ͓RCCSD͑T͔͒ method. 27,28 Two different combinations of basis sets of valence quadruple-zeta and quintuple-zeta qualities, namely, the aug-cc-pV͑Q+d͒Z / aug-cc-pVQZ and aug-cc-pV͑5+d͒Z / aug-cc-pVQZ basis sets, 29 were used for S / F. With these basis sets, the frozen core approximation was applied in the RCCSD͑T͒ calculations.…”

“…27,28 Two different combinations of basis sets of valence quadruple-zeta and quintuple-zeta qualities, namely, the aug-cc-pV͑Q+d͒Z / aug-cc-pVQZ and aug-cc-pV͑5+d͒Z / aug-cc-pVQZ basis sets, 29 were used for S / F. With these basis sets, the frozen core approximation was applied in the RCCSD͑T͒ calculations. Nevertheless, effects of core electron correlation on computed minimumenergy geometries and relative electronic energies ͑AIEs and VIEs͒ were investigated using core-valence basis sets of quadruple-zeta quality, namely, the aug-cc-pwCVQZ/aug-ccpCVQZ basis sets 30 for S / F. With these core-valence basis sets, only the S 1s 2 electrons were frozen in the RCCSD͑T͒ calculations, i.e., the S 2s 2 2p 6 and F 1s 2 electrons were included in the correlation calculations in addition to valence electrons.…”

“…1 and references therein͒. In this connection, the ground and a large number of excited electronic states ͑from the à state to the J state͒ of SF 2 have been characterized by spectroscopic [2][3][4][5][6][7][8][9][10] and/or computational 1,[10][11][12][13][14][15][16] means. Since a fairly comprehensive description of previous experimental and theoretical studies of SF 2 has been given in the Introduction of a very recent computational study by the R-matrix method on electron collisions with SF 2 , readers are referred to Ref.…”

“…Since a fairly comprehensive description of previous experimental and theoretical studies of SF 2 has been given in the Introduction of a very recent computational study by the R-matrix method on electron collisions with SF 2 , readers are referred to Ref. 1 ͑and references therein͒ for details of previous work on SF 2 . When compared with the neutral molecule, SF 2 + has, however, received significantly less attention.…”

“…1 ͑and references therein͒ for details of previous work on SF 2 . When compared with the neutral molecule, SF 2 + has, however, received significantly less attention. Nevertheless, the first adiabatic ionization energy ͑AIE͒ of SF 2 has been measured or derived from electron-impact mass-spectrometric, 17,18 photoionization mass-spectrometric, 19 photoelectron 20 ͑PE͒, and resonance-enhanced multiphoton ionization 7 ͑REMPI͒ studies.…”