TY - JOUR
T1 - Ab initio study of structure and vibrational spectra of SN+, SN, and S2N2
AU - Karpfen, A.
AU - Schuster, P.
AU - Petkov, J.
AU - Lischka, H.
PY - 1977
Y1 - 1977
N2 - Using large Gaussian basis sets ab initio calculations on the molecules SN+, SN, and S2N2 have been performed at the SCF level. Additionally, electron correlation effects were studied for SN + and S2N2 by the PNO-CI and CEPA-PNO methods. The following equilibrium geometries were obtained: SN+, r SNe =2.64 (SCF), 2.72 a.u. (CEPA); SN, rSN e=2.78 a.u. (SCF); S2N2, D2h symmetry, rSNe=3.07 (SCF), 3.16 a.u. (CEPA), ≮ NSN=90.2° (SCF), 90.5° (CEPA). Complete harmonic force fields of S 2N2 and the corresponding vibrational frequencies were computed. The assignments of the experimental ir and Raman spectra for S 2N2 are discussed critically on the basis of the theoretical results.
AB - Using large Gaussian basis sets ab initio calculations on the molecules SN+, SN, and S2N2 have been performed at the SCF level. Additionally, electron correlation effects were studied for SN + and S2N2 by the PNO-CI and CEPA-PNO methods. The following equilibrium geometries were obtained: SN+, r SNe =2.64 (SCF), 2.72 a.u. (CEPA); SN, rSN e=2.78 a.u. (SCF); S2N2, D2h symmetry, rSNe=3.07 (SCF), 3.16 a.u. (CEPA), ≮ NSN=90.2° (SCF), 90.5° (CEPA). Complete harmonic force fields of S 2N2 and the corresponding vibrational frequencies were computed. The assignments of the experimental ir and Raman spectra for S 2N2 are discussed critically on the basis of the theoretical results.
UR - http://www.scopus.com/inward/record.url?scp=36749114480&partnerID=8YFLogxK
U2 - 10.1063/1.436196
DO - 10.1063/1.436196
M3 - Article
AN - SCOPUS:36749114480
SN - 0021-9606
VL - 68
SP - 3884
EP - 3890
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 8
ER -