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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Anharmonic analysis of the vibrational spectra of some cyanides and related molecules of astrophysical importance
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Anharmonic analysis of the vibrational spectra of some cyanides and related molecules of astrophysical importance

机译：一些具有天体重要性的氰化物和相关分子的振动光谱的非谐分析

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A detailed analysis of the vibrational spectra of carbonyl cyanide, diethynyl ketone and acetyl cyanide has been conducted in harmonic and anharmonic approximations. RHF, MP2 and density functional theory (DFT) methods with 6-311++G(2df,2p) basis sets and B3LYP functionals have been employed. Spectroscopic constants such as anharmonicity constants, rotational and centrifugal distortion constants, rotation-vibration coupling constants and Coriolis coupling coefficients have been calculated for each molecule and compared with the experimental data, where available. A close agreement between the calculated and experimental values of the spectroscopic constants has been obtained. Complete assignments have been provided to the fundamental bands, overtones and combination tones of the molecules. Density functional theory based anharmonic frequencies compare well with the experimental frequencies within +/- 18 cm(-1) on an average. RHF and MP2 methods, however, give much higher values for the frequencies that need scaling even in the anharmonic approximation. (c) 2006 Elsevier B.V. All rights reserved.
机译：详细分析了羰基氰化物，二乙炔基酮和乙酰氰化物的振动光谱，采用谐波和非谐近似。已使用具有6-311 ++ G（2df，2p）基集和B3LYP功能的RHF，MP2和密度泛函理论（DFT）方法。已为每个分子计算了光谱常数，例如非谐常数，旋转和离心畸变常数，旋转振动耦合常数和科里奥利耦合系数，并与实验数据（如果有）进行了比较。在光谱常数的计算值和实验值之间已经获得了紧密的一致性。已为分子的基带，泛音和组合音调提供了完整的分配。基于密度泛函理论的非谐频率与平均频率在+/- 18 cm（-1）内的实验频率比较良好。但是，即使在非谐波近似中，RHF和MP2方法也会为需要缩放的频率提供更高的值。 （c）2006 Elsevier B.V.保留所有权利。

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