Millimeterwave Spectral Studies of Propynal (HCCCHO) Produced by DC Glow Discharge and Ab Initio DFT Calculation

A. I. Jaman, Rangana Bhattacharya, Debasish Mandal, A. Das
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引用次数: 4

Abstract

The ground-state () millimeterwave rotational spectrum of propynal (HCCCHO) produced by a DC glow discharge through a low-pressure (~10–20 mTorr) flow of propargyl alcohol (HCCCH2OH) vapor has been observed in the frequency region: 36.0–94.0 GHz. Measured rotational transition frequencies along with the previously reported microwave and millimeterwave transitions were fitted to a standard asymmetric-top Hamiltonian to determine an improved set of rotational and centrifugal distortion constant. Detailed DFT calculations were also carried out with various functional and basis sets to evaluate the spectroscopic constants, dipole moment, and various structural parameters of propynal and compared with the corresponding experimental values.
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直流辉光放电产生丙醛(HCCCHO)的毫米波光谱研究及从头算DFT计算
在36.0 ~ 94.0 GHz频率范围内,研究了丙炔醇(HCCCH2OH)蒸汽在低压(~10 ~ 20 mTorr)流下直流辉光放电产生的基态()毫米波旋转光谱。测量的旋转跃迁频率与先前报道的微波和毫米波跃迁一起拟合到标准的非对称顶部哈密顿量中,以确定一组改进的旋转和离心畸变常数。利用各种泛函和基集进行了详细的DFT计算,计算了丙烯的光谱常数、偶极矩和各种结构参数,并与相应的实验值进行了比较。
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Multi-electron atoms Interaction of one-electron atoms with radiation One-electron atoms Molecules: general features Electronic structure of molecules
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