The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is still predominantly elastic, but less so for CD4. Energy distribution analysis of the kinetic energy per mode and the potential energy surface terms, when the molecule hits the surface, are used in combination with vibrational excitations and the corresponding deformation. They indicate that the orientation with three bonds pointing towards the surface is mostly responsible for the isotope effect in the methane dissociation.
Comparing and Contrasting Vibrational Wavepacket Dynamics and Impulsive Stimulating Raman Scattering Descriptions of Pump-Probe Spectroscopy: A Theoretical Study
Indian Institute of Science Education and Research Mohali（印度科学教育与研究学院莫哈利分校）
Rothe's Method for Quantum Dynamics in Atoms and Molecules with Gaussian Wavepackets
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo（奥斯陆大学化学系希莱拉索量子分子科学中心）；Faculty of Chemistry, University of Warsaw（华沙大学化学学院）；Department of Chemistry and Biochemistry, University of Arizona（亚利桑那大学化学与生物化学系）
Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces
Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
Controlling rotation in the molecular-frame with an optical centrifuge
我们计算证明了一种新的方法，用于相干控制旋转轴方向的非对称陀螺分子与光学离心机。适当地选择电场强度和离心机的加速率可以产生几乎任意的旋转波包。对于D $_2$ S和2 H-咪唑（C $_3$ H $_4$ N $_2$），我们在大转动量子数$J$的值下产生了波包，并将总角动量投影到两个分子的惯性主轴上。新方法的一个应用是三维对齐，分子轴沿着激光的波矢量对齐，这对于分子的三维成像很重要，但在标准方法中无法访问。角动量在实验室坐标系和分子坐标系中的同时取向也可以用于散射实验的鲁棒控制。
XMCQDPT2-Fidelity Transfer-Learning Potentials and a Wavepacket Oscillation Model with Power-Law Decay for Ultrafast Photodynamics
Department of Chemistry, Lomonosov Moscow State University（莫斯科大学化学系）；MSU Institute for Artificial Intelligence, Lomonosov Moscow State University（莫斯科大学人工智能研究所）；Institute of Quantum Physics, Irkutsk National Research Technical University（伊尔库茨克国立研究技术大学量子物理研究所）
