An ab initio study of the polysulfane series H2S2 to H2S6 and of S8

P. Birner; H. J. Köhler; A. Karpfen; H. Lischka

doi:10.1016/0166-1280(91)85004-Q

An ab initio study of the polysulfane series H₂S₂ to H₂S₆ and of S₈

P. Birner, H. J. Köhler, A. Karpfen, H. Lischka

Chemistry and Biochemistry

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Abstract

6-31G^** and pseudopotential SCF calculations were performed for the polysulfane series H₂S_n, 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.

Original language	English
Pages (from-to)	223-239
Number of pages	17
Journal	Journal of Molecular Structure: THEOCHEM
Volume	226
Issue number	3-4
DOIs	https://doi.org/10.1016/0166-1280(91)85004-Q
State	Published - Jan 31 1991

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title = "An ab initio study of the polysulfane series H2S2 to H2S6 and of S8",

abstract = "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.",

author = "P. Birner and K{\"o}hler, {H. J.} and A. Karpfen and H. Lischka",

note = "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-",

year = "1991",

month = jan,

day = "31",

doi = "10.1016/0166-1280(91)85004-Q",

language = "English",

volume = "226",

pages = "223--239",

journal = "Journal of Molecular Structure: THEOCHEM",

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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.

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U2 - 10.1016/0166-1280(91)85004-Q

DO - 10.1016/0166-1280(91)85004-Q

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VL - 226

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 3-4

ER -

An ab initio study of the polysulfane series H₂S₂ to H₂S₆ and of S₈

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