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首页> 外文期刊>The Journal of Chemical Physics >AB INITIO CALCULATIONS AND ANALYSIS OF THE TORSIONAL SPECTRA OF DIMETHYLAMINE AND DIMETHYLPHOSPHINE
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AB INITIO CALCULATIONS AND ANALYSIS OF THE TORSIONAL SPECTRA OF DIMETHYLAMINE AND DIMETHYLPHOSPHINE

机译：二甲基亚胺和二甲基膦的扭转光谱的从头算和分析

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摘要

In the present paper, ab initio calculations at MP2/RHF level are performed with different basis sets 6-31G(d,p); 6-311G(d,p), and 6-311(df,p) to determine the potential energy functions, the kinetic parameters, and the dipole moment components as a function of the double methyl rotation in dimethylamine (DMA) and dimethylphosphine (DMP). From the potential energy and kinetic parameters, the torsional energy levels and torsional functions are determined, and from the dipole moment variations, the far infrared spectra are synthesized by calculating both the frequencies and the intensities. The results are in relatively good agreement with experimental spectra. Calculations confirm the assignments performed with the experimental potentials fitted with only five terms. The calculations, however, allow to reassign the observed band at 239.8 cm(-1) in DMA and at 177.2 cm(-1) in DMP to the superimposition of two different transitions: the 03-->04 third sequence and an 10-->11 vibrationally excited fundamental. (C) 1996 American Institute of Physics. [References: 38]
机译：在本文中，使用不同的基础集6-31G（d，p）进行MP2 / RHF级别的从头计算。 6-311G（d，p）和6-311（df，p）来确定势能函数，动力学参数和偶极矩分量，它们是二甲胺（DMA）和二甲基膦（ DMP）。根据势能和动力学参数，确定扭转能级和扭转函数，并根据偶极矩变化，通过计算频率和强度来合成远红外光谱。结果与实验光谱相对较好。计算结果证实了仅用五个项拟合的实验电位进行的分配。但是，通过计算，可以将在DMA中的239.8 cm（-1）和在DMP中的177.2 cm（-1）处的观察带重新分配给两个不同过渡的叠加：03-> 04第三序列和10- -> 11个振动激发的基本面。 （C）1996年美国物理研究所。 [参考：38]

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