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首页> 外文期刊>The European physical journal, D. Atomic, molecular, and optical physics >Molecular-beam scattering and pressure broadening cross sections for the acetylene-neon system
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Molecular-beam scattering and pressure broadening cross sections for the acetylene-neon system

机译：乙炔-氖系统的分子束散射和压力展宽截面

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摘要

Integral cross sections and pressure broadening coefficients have been measured for the acetylene — neon system by a molecular beam scattering technique and by high infrared resolution spectroscopy, respectively. We have performed quantal calculations using an ab-initio potential energy surface (PES) [J. Chem. Phys. 109, 8968 (1998)]. Results are found to be in good agreement with both measured integral cross sections and pressure broadening coefficients for the two temperatures investigated (173 and 298 K). We have also derived a semi-empirical PES parameterized using an atom-bond pairwise additive scheme. This PES shows an isotropic component in agreement with the ab-initio calculation, reproduces the scattering data but it only leads to a reasonable agreement for the pressure broadening coefficients.
机译：分别通过分子束散射技术和高红外分辨率光谱法测量了乙炔-氖系统的整体截面和压力增宽系数。我们已经使用ab-initio势能面（PES）进行了定量计算[J.化学物理109，8968（1998）]。结果发现，与所研究的两个温度（173和298 K）的实测横截面和压力扩展系数都非常吻合。我们还推导了使用原子键成对加成方案参数化的半经验PES。该PES显示与ab-initio计算一致的各向同性分量，再现了散射数据，但仅导致压力展宽系数的合理一致。

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