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首页> 外文期刊>The Journal of Chemical Physics >Theoretical study of the electronic structure of HXY/XYH radicals (X=C,Si;Y=O,S)
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Theoretical study of the electronic structure of HXY/XYH radicals (X=C,Si;Y=O,S)

机译：HXY / XYH自由基（X = C，Si; Y = O，S）的电子结构的理论研究

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摘要

The electronic structures of the HXY/XYH compounds (X=C,Si;Y=0,S) on the ~2A' electronic ground state were investigated by applying the natural bond orbital (NBO) method to the computed B3LYP/6-311G** wave functions.Different localized structures are proposed for the HXY and XYH isomers and the central XY unit is described as intermediate between a double and a triple bond in HCO,HCS,HSiO,and HSiS,similar to a double bond in COH,CSH,and SiSH,and clearly a single bond in SiOH.Through the comparison between the NBO results for the diatomic and hydrogenated compounds,the energy preferences on each pair of isomers and the computed geometrical parameters are explained.According to the structures proposed,the HXY compounds are sigma radicals with the spin density distributed along the molecular framework,while the XYH compounds are pi radicals with most of the unpaired spin located on an almost pure p orbital of the X atom.Finally,the amounts of spin density on natural atomic orbitals provided by the NBO method are used to explain the computed values of the isotropic and anisotropic hyperfine coupling constants.
机译：通过将自然键轨道（NBO）方法应用于计算得出的B3LYP / 6-311G，研究了〜2A'电子基态上的HXY / XYH化合物（X = C，Si; Y = 0，S）的电子结构。 **波函数。针对HXY和XYH异构体提出了不同的局部结构，并且将中心XY单元描述为HCO，HCS，HSiO和HSiS中双键和三键之间的中间位置，类似于COH中的双键，通过比较双原子和氢化化合物的NBO结果，解释了每对异构体的能量偏好和计算的几何参数。根据所提出的结构，对CSH和SiSH以及显然在SiOH中的单键进行了比较。 HXY化合物是s自由基，其自旋密度沿分子框架分布，而XYH化合物是pi自由基，其中大多数不成对的自旋位于X原子的几乎纯p轨道上。最后，自然原子上的自旋密度轨道提供NBO方法的结果用于解释各向同性和各向异性超精细耦合常数的计算值。

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