Anharmonic analysis of the vibrational spectra of some cyanides and related molecules of astrophysical importance.
作者： V.P. Gupta , Archna Sharma
DOI: 10.1016/J.SAA.2006.01.006
关键词:
摘要: A detailed analysis of the vibrational spectra carbonyl cyanide, diethynyl ketone and acetyl cyanide has been conducted in harmonic anharmonic approximations. RHF, MP2 density functional theory (DFT) methods with 6-311++G(2df,2p) basis sets B3LYP functionals have employed. Spectroscopic constants such as anharmonicity constants, rotational centrifugal distortion rotation-vibration coupling Coriolis coefficients calculated for each molecule compared experimental data, where available. close agreement between values spectroscopic obtained. Complete assignments provided to fundamental bands, overtones combination tones molecules. Density based frequencies compare well within +/-18 cm(-1) on an average. RHF methods, however, give much higher that need scaling even approximation.
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