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首页> 外文期刊>The Journal of Chemical Physics >Equilibrium geometries of cyclic SiC_3 isomers
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Equilibrium geometries of cyclic SiC_3 isomers

机译:环状SiC_3异构体的平衡几何

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摘要

Equilibrium geometries of two isomers of cyclic SiC3 are determined by both large scale ab initio calculation and a procedure involving the use of experimental data from microwave spectroscopy and calculated harmonic and cubic force fields. Internuclear distances corresponding to structures obtained by both procedures agree to better than 0.003 A in all cases, allowing for precise recommendations of equilibrium structures. Rather large residual inertial defects obtained from moments of inertia based on rotational constants adjusted for effects of vibration-rotation interaction were found to be reduced significantly by inclusion of electronic contributions as estimated from calculations of rotational g-tensors.
机译:环状SiC3的两种异构体的平衡几何形状是通过大规模从头算和通过使用微波光谱实验数据以及所计算的谐波力和立方力场来确定的。在所有情况下,与通过两种方法获得的结构相对应的核间距均优于0.003 A,从而可以精确推荐平衡结构。发现通过根据旋转g张量的计算估算出的电子贡献可大大减少基于转动惯量的惯性矩所获得的较大的剩余惯性缺陷,这些转动常数针对振动-转动相互作用的影响进行了调整。

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