TY - JOUR
T1 - An ab initio study of the polysulfane series H2S2 to H2S6 and of S8
AU - Birner, P.
AU - Köhler, H. J.
AU - Karpfen, A.
AU - Lischka, H.
N1 - Funding Information:
This work was performed under the auspices of the WTZ treaty between Austria and the German Democratic Republic. We thank the osterreichische Forschungsgemeinschaft (Project No. 06/0626) for financial support. We are also grateful to Dr. J.P. Daudey for sending us his pseudopotential SCF pro-
PY - 1991/1/31
Y1 - 1991/1/31
N2 - 6-31G** and pseudopotential SCF calculations were performed for the polysulfane series H2Sn, n = 2-6 and for S8. Energy-optimized structures and harmonic vibrational frequencies were calculated and compared with experimentally determined values where possible. The torsional barriers to the rotation of the HS bond in H2S2 and H2S3 are discussed. From the results obtained for the polysulfane series we also obtained geometries and force constants for the infinitely extended sulfur chain. These data were used to compute the phonon dispersion curves of helical S∞. In agreement with previous experimental and semiempirical investigations it was found that the strain in the S8 ring is small compared with that in strain-free sulfur chains.
AB - 6-31G** and pseudopotential SCF calculations were performed for the polysulfane series H2Sn, n = 2-6 and for S8. Energy-optimized structures and harmonic vibrational frequencies were calculated and compared with experimentally determined values where possible. The torsional barriers to the rotation of the HS bond in H2S2 and H2S3 are discussed. From the results obtained for the polysulfane series we also obtained geometries and force constants for the infinitely extended sulfur chain. These data were used to compute the phonon dispersion curves of helical S∞. In agreement with previous experimental and semiempirical investigations it was found that the strain in the S8 ring is small compared with that in strain-free sulfur chains.
UR - http://www.scopus.com/inward/record.url?scp=0342494819&partnerID=8YFLogxK
U2 - 10.1016/0166-1280(91)85004-Q
DO - 10.1016/0166-1280(91)85004-Q
M3 - Article
AN - SCOPUS:0342494819
SN - 0166-1280
VL - 226
SP - 223
EP - 239
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 3-4
ER -