Spherical and aspherical intermolecular force fields for sulfur allotropes

被引：19

作者：

Abraha, A ^{[1
]}

Williams, DE ^{[1
]}

机构：

[1] Univ Louisville, Dept Chem, Louisville, KY 40292 USA

来源：

INORGANIC CHEMISTRY | 1999年 / 38卷 / 19期

关键词：

D O I：

10.1021/ic990573g

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Elemental sulfur exists in many crystalline forms, with many of these forms being composed of discrete S-n cyclic molecules. Eleven experimentally determined S-n crystal structures are used to define a new spherical S ... S intermolecular force field of the (exp-6) type. Evidence is presented that the bonded sulfur atom in these structures is not spherical. The asphericity was modeled by placing repulsion bumps at optimized locations on the sulfur atoms to represent lone pair electron repulsion. The bump locations deviate from perfect tetrahedral geometry, being located more perpendicular to the S-S-S plane. A new aspherical sulfur intermolecular force field was derived from eleven S-n crystal structures. The aspherical force field gives an improved prediction of the S-n crystal structures.

引用

页码：4224 / 4228

页数：5

共 33 条

[1] THE CRYSTAL AND MOLECULAR STRUCTURE OF ORTHORHOMBIC SULFUR [J].