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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Classical Collision Spectrum of O + CO
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Classical Collision Spectrum of O + CO

机译：O + CO的经典碰撞谱

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The work of Noid et al. [J. Chem. Phys. 1977, 67, 404] has shown that sharp molecular spectra can beobtained through a Fourier transform of the autocorrelation function of a classical trajectory. In the presentwork, we extend this idea to obtain a spectrum by Fourier transform of the dipole moment function of collisionproduct trajectories. We show that this "classical collision spectrum" (CCS) is related to the cross section forcreating the product times an Einstein A factor. As a test case, we analyze product CO trajectories obtainedfrom 0 + CO collisions at 8 km/s and focus on the spectral resolution of the CCS. The CCS of these trajectoriesshows rich quantum-like features, including well-separated vibrational overtones and rotational band heads,which become more pronounced with particular trajectory weighting methods. For polyatomic cases, thehope is that the CCS can be deconvolved into ro-vibrational specific probabilities and cross sections forquasi-periodic trajectories, which would otherwise overlap in a conventional classical trajectory energy analysis.Chaotic trajectories are expected to broaden and decrease the achievable resolution of the CCS. Chaoticmotion will therefore impact the ability to separate ro-vibrational specific cross sections, an issue that will beaddressed in future work.
机译：Noid等人的工作。 [J.化学物理1977，67，404]已经表明，可以通过经典轨迹的自相关函数的傅立叶变换来获得清晰的分子光谱。在目前的工作中，我们将这个想法扩展到通过碰撞产物轨迹的偶极矩函数的傅立叶变换获得频谱。我们表明，这种“经典碰撞谱”（CCS）与用于创建乘以爱因斯坦A因子的乘积的横截面有关。作为一个测试案例，我们分析了在8 km / s下从0 + CO碰撞获得的产品CO轨迹，并着重于CCS的光谱分辨率。这些轨迹的CCS表现出丰富的类量子特征，包括良好分离的振动泛音和旋转带头，这在特定的轨迹加权方法中变得更加明显。对于多原子情况，希望将CCS分解为准周期轨迹的旋转振动特定概率和横截面，否则将在传统的经典轨迹能量分析中重叠。混沌轨迹有望扩大并降低可实现的分辨率CCS。因此，混沌运动将影响分离特定于振动的横截面的能力，这一问题将在以后的工作中解决。

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