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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >CH-Stretching Overtone Spectroscopy of 1,1,1,2-Tetrafluoroethane
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CH-Stretching Overtone Spectroscopy of 1,1,1,2-Tetrafluoroethane

机译：1,1,1,2-四氟乙烷的CH拉伸泛音谱

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摘要

We have recorded the vibrational absorption spectrum of 1,1,1,2-tetrafluoroethane(HFC-134a)in the fundamental and first five CH-stretching overtone regions with the use of Fourier transform infrared,dispersive long-path,intracavity laser photoacoustic,and cavity ringdown spectroscopies.We compare our measured total oscillator strengths in each region with intensities calculated using an anharmonic oscillator local mode model.We calculate intensities with ID,2D,and 3D Hamiltonians,including one or two CH stretches and two CH stretches with the HCH bending mode,respectively.The dipole moment function is calculated ab initio with self-consistent-field Hartree-Fock and density functional theories combined with double-and triple-zeta-quality basis sets.We find that the basis set choice affects the total intensity more than the choice of the Hamiltonian.We achieve agreement between the calculated and measured total intensities of approximately a factor of 2 or better for the fundamental and first five overtones.
机译：我们已经使用傅立叶变换红外，色散长程，非共振激光光声记录了基波和前五个CH拉伸泛音区域中1,1,1,2-四氟乙烷（HFC-134a）的振动吸收光谱，我们将在每个区域测得的总振荡器强度与使用非谐振荡器局部模式模型计算出的强度进行比较。我们使用ID，2D和3D哈密顿量计算强度，包括一个或两个CH延伸和两个CH延伸与分别使用HCH弯曲模式。偶极矩函数是从自洽场Hartree-Fock和密度泛函理论结合双重和三重Zeta质量基集从头算出的。我们发现基集选择会影响总体强度大于哈密顿量的选择。对于基波和基波，我们在计算和测得的总强度之间达成一致，约为2或更好。前五个泛音。

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