On the vibrational spectra of HSO and SOH.
The harmonic and fundamental vibrational frequencies, rotational constants, vibration-rotation corrections and Zero point energies of HSO and SOH and their deuterated isomers (DSO and SOD) have been determined employing the CCSD(T) methodology in conjunction with the aug-cc-pV(X+d)Z and cc-pwCVQZ basis sets. The calculated fundamental frequencies of SOH are 830, 1150 and 3577cm(-1), for the upsilon(SO), upsilon(bend) and upsilon(OH), respectively. In the case of HSO the computed fundamentals are 1002, 1077 and 2335cm(-1), for the upsilon(SO), upsilon(bend) and upsilon(SH), respectively. The values are discussed in terms of the experimental determinations available. The rotational constants reported for HSO are in reasonable agreement with experiment; the computed values are 301,271, 20,557 and 19,192MHz. In the case of SOH, for the first time, we report the rotational constants including vibration-rotation corrections, they are: 654,236, 16,621, 16,178MHz. The force fields calculated allowed as to estimate accurate ZPEs, the suggested values are 6.48 and 8.19kcal/mol for HSO and SOH, respectively. Finally, we recommend the following structural parameters for HSO r(SO)=1.4924A, r(SH)=1.3649A and angleHSO=104.76 degrees ; whereas for SOH we recommend r(SO)=1.6302A, r(OH)=0.9629A and angleSOH=107.97 degrees .
Denis
Pablo A
PA
DETEMA, Facultad de Química, UDELAR, Montevideo, Uruguay. pablod@fq.edu.uy
D005609:Free Radicals / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D013057:Spectrum Analysis / Q000379:methods; D013455:Sulfur / Q000737:chemistry*; D014732:Vibration
D005609:Free Radicals; D013455:Sulfur; D006859:Hydrogen; D010100:Oxygen