AN ABINITIO STUDY OF THE POLYSULFANE SERIES H2S2 TO H2S6 AND OF S8

被引：0

作者：

BIRNER, P ^{[1
]}

KOHLER, HJ ^{[1
]}

KARPFEN, A ^{[1
]}

LISCHKA, H ^{[1
]}

机构：

[1] UNIV VIENNA, INST THEORET CHEM & STRAHLENCHEM, A-1090 VIENNA, AUSTRIA

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1991年 / 72卷 / 3-4期

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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-infinity. 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 chains.

引用

页码：223 / 239

页数：17

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