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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Spectra of Cyclopentadienylphosphine:Infrared and Theoretical Studies from DFT Anharmonic Potentials
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Vibrational Spectra of Cyclopentadienylphosphine:Infrared and Theoretical Studies from DFT Anharmonic Potentials

机译：环戊二烯基膦的振动光谱：DFT非谐电位的红外和理论研究

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摘要

Both experimental and theoretical infrared investigations of cyclopentadienylphosphine(CpP)are reported.The infrared spectra(3500-500 cm~(-1))in the gas phase have been recorded at 0.5 cm~(-1)resolution.Infrared absorptions bands of the two lowest stable conformers were observed and assigned.Average integrated intensities of isolated and overlapping vibrational bands were also determined experimentally.The vibrational frequencies of the CpP system and its P-dideuterated isotopologue have been calculated by means of density functional theory.The Becke exchange functional and Lee-Yang-Parr correlation functional method with a combination of the two basis sets,namely 6-31+G(d,p)and the correlation-consistent triple-zeta cc-pVTZ set of Dunning,were used.Hybrid B3LYP/B3LYP//cc-pVTZ/6-31+G(d,p)anharmonic frequencies of the fundamental,overtone,and combination transitions were calculated in the 3500-200 cm~(-1)area with the use of a variational approach,implemented in the P_Anhar_v1.1 code,to assign the experimental data for each conformer.
机译：报道了对环戊二烯基膦（CpP）的实验和理论红外研究。以0.5 cm〜（-1）的分辨率记录了气相中的红外光谱（3500-500 cm〜（-1））。观察并分配了两个最低的稳定构象异构体，并通过实验确定了孤立和重叠的振动带的平均积分强度。借助密度泛函理论计算了CpP体系及其P去异位同位素的振动频率。结合使用Lee-Yang-Parr相关函数方法和6-31 + G（d，p）这两个基集和Dunning的相关一致的三重ze-cc-pVTZ集.Hybrid B3LYP /使用变分方法在3500-200 cm〜（-1）区域中计算基本，泛音和组合转换的B3LYP // cc-pVTZ / 6-31 + G（d，p）非谐波频率，在P_Anhar_v1.1代码中实现为每个构象者分配实验数据。

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