ab initio calculation study on vibrational spectra of C2B10</su

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：levelsetsharon

【摘要】

：

Geometrical optimization and theoretical calculation of the vibrational frequencies have been performed for C2B10H12, NB11H12 and C2B10Cl by using Gaussian 92 p

【作者】

：

于微舟张明瑜孙家钟

【机构】

：

InstituteofTheoreticalChemistry,StateKeyLaboratoryofTheoreticalandComputationalChemistry,JilinUniver

【出处】

：

中国科学：化学英文版

【发表日期】

：

1996年5期

【关键词】

：

CARBORANE VIBRATIONAL spectrum Raman activity IR intensity. carborane vibration

【基金项目】

：

Project supported by the National Natural Science Foundation of China,Doctoral Foundation of the State Education Commision of China

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Geometrical optimization and theoretical calculation of the vibrational frequencies have been performed for C2B10H12, NB11H12 and C2B10Cl by using Gaussian 92 program at 6-31G basis set. The results obtained in this work are in agreement with experimental

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