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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Intermolecular force-field parameters for boron hydrides
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Intermolecular force-field parameters for boron hydrides

机译：氢化硼的分子间力场参数

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Intermolecular atom-atom force-field parameters of the (exp-6-1) type for B and H atoms in boron hydrides were determined. They were obtained by full-weighted least-squares minimization of 116 forces in 15 observed crystal structures of boranes, the heat of sublimation of B10H14 and data from ab initio wavefunction calculations for diborane. Net atomic charges were obtained by fitting them to molecular electric potentials calculated from ab initio wavefunctions. Charges of terminal hydrogens were usually negative and those of bridging hydrogens usually positive. Repulsion-energy calculations for the B2H6 dimer provided the exponential dependence of H ... H repulsion. Using the resulting force field, minimum-energy crystal structures were found with structural parameter values close to those of the observed structures. For diborane, energy minimization beginning with randomly oriented molecules placed initially in an 8 x 8 x 8 body-centered orthogonal cell led to the observed crystal structure and monoclinic space group. [References: 35]
机译：确定氢化硼中B和H原子的（exp-6-1）型分子间原子-原子力场参数。它们是通过对15个观察到的硼烷晶体结构中的116个力进行全权重最小二乘最小化，B10H14的升华热以及乙硼烷的从头算函数得出的数据而获得的。通过将其与从头算波函数计算得出的分子电势拟合，可以得到净原子电荷。末端氢的电荷通常为负，桥接氢的电荷通常为正。 B2H6二聚体的排斥能计算提供了H ... H排斥的指数相关性。利用合成的力场，发现了最小能量晶体结构，其结构参数值接近所观察到的结构。对于乙硼烷，能量的最小化始于最初放置在8 x 8 x 8体心正交细胞中的随机定向分子，从而导致观察到的晶体结构和单斜空间群。 [参考：35]

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