Experimental observations of multi-quantum relaxation of highly vibrationally excited NO scattering from Au(111) are a benchmark for the breakdown of Born-Oppenheimer approximation in molecule-surface systems. This remarkable vibrational inelasticity was long thought to be almost exclusively mediated by electron transfer; but, no theories have quantitatively reproduced various experimental data. This was suggested to be due to errors in the adiabatic potential energy surface (PES) used in those studies. Here, we investigate electronically adiabatic molecular dynamics of this system with a globally accurate high dimensional PES, newly developed with neural networks from first principles. The NO vibrational energy loss is much larger than that on earlier adiabatic PES. Additionally, the translational inelasticity and translational energy dependence of vibrational inelasticity are also more accurately reproduced. There is reason to be optimistic that electronically nonadiabatic theories using this adiabatic PES as a starting point might accurately reproduce experimental results on this important system.
Detuning-Controlled Vibrational Autler--Townes Passage toward Single-Sublevel Orientation of Nonpolar Molecules
Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China（中国科学技术大学合肥微尺度物质科学国家研究中心）；Hefei National Laboratory, University of Science and Technology of China（中国科学技术大学合肥国家实验室）；State Key Laboratory of Chemical Reaction Dynamics, University of Science and Technology of China（中国科学技术大学化学反应动力学国家重点实验室）
Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
Max Planck Institute for the Structure and Dynamics of Matter（马克斯·普朗克物质结构与动力学研究所）；University College London（伦敦大学学院）；Thomas Young Centre（托马斯·杨中心）；London Centre for Nanotechnology（伦敦纳米技术研究中心）
Linear and non-linear infrared response of one-dimensional vibrational Holstein polarons in the anti-adiabatic limit: optical and acoustical phonon models
Vibrational, non-adiabatic and isotopic effects in the dynamics of the H$_2$ + H$_2^+$ $\rightarrow$ H$_3^+$ + H reaction: application to plasma modeling
Prediction of a Feshbach Resonance in the Below-the-Barrier Reactive Scattering of Vibrationally Excited HD with H
采用精确的势能面，对HD分子与H原子碰撞产生的振动猝灭进行了量子反应散射计算。本文给出了碰撞能量在1 ~ 10，000 cm $^{-1}$之间的化学反应HD（$v=1, \ j=0$）+ H $\rightarrow$ D + H $_2$（$v'=0, \ j'$）的态-态截面，并首次观察到低能区的费什巴赫共振.共振是由于耦合的振动绝热势相关的$v=1, \ j=1$水平的HD分子，它是由一个单一的分波的贡献占主导地位。讨论了共振态的动力学行为、相行为和寿命等性质。
Rovibrational computations for the He$_2$ a $^3Σ_\mathrm{u}^+$ state including non-adiabatic, relativistic, and QED corrections
MTA–ELTE Lendület ‘Momentum’ Molecular Quantum electro-Dynamics Research Group, Institute of Chemistry, Eötvös Loránd University（MTA-ELTE 动能分子量子电动力学研究组，化学研究所，罗兰大学）
本研究通过包含相对论和QED修正的高精度势能曲线计算，获得了He₂ a ^3Σ_u^+态的高精度振转能级和精细结构分裂，与高分辨率光谱数据高度一致。
Cartesian and Curvilinear Anharmonic Frequencies and Intensities: Perturb-then-Diagonalize Polyad Transport and Adiabatic Discrete-Variable Representation
National Interuniversity Consortium for Materials Science and Technology (INSTM)（国家大学材料科学与技术联盟）
Experimental proof of strong $Π$-$Σ$ mixing in the Renner-Teller and Pseudo-Jahn-Teller affected CCH$^+$ ($^3Π$) ion
HFML-FELIX；Center for Astrophysics, Harvard and Smithsonian（哈佛-史密森尼天体物理中心）；University of Florida（佛罗里达大学）；Institute for Molecules and Materials（分子与材料研究所）
Phase-sensitive tip-enhanced sum frequency generation spectroscopy using temporally asymmetric pulse for detecting weak vibrational signals
Institute for Molecular Science, National Institutes of Natural Sciences（国立自然科学研究所分子科学研究所）；Graduate Institute for Advanced Studies, SOKENDAI（综合研究大学院大学）；Laser-Driven Electron-Acceleration Technology Group, RIKEN SPring-8 Center（RIKEN 春冈中心激光驱动电子加速技术组）；Department of Chemistry, Graduate School of Science, Tohoku University（东北大学理学研究科化学系）
Schrödinger equation with Pauli-Fierz Hamiltonian and double well potential as model of vibrationally enhanced tunneling for proton transfer in hydrogen bond
用近似方法计算了最简单的多原子多电子系统H $_3^+$的量子电动力学（QED）修正面。该表面用于计算由于QED引起的振动-旋转能级的位移;对于高达15~000 cm $^{-1}$的振动能级，这种位移的幅度高达0.25 cm $^{-1}$，并且预期具有约0.02 cm $^{-1}$的精度。结合新的H $_3^+$ QED修正面和现有的高精度Born-Oppenheimer（BO）、相对论和绝热分量，我们发现，非绝热效应导致了{ \it ab initio}能级与观测值的偏差.
Exotic states in the strong field control of H$_2^+$ dissociation dynamics: From exceptional points to zero-width resonances
H $_2^+$是一个理想的候选人，详细研究强场相干控制策略的启发，涉及一些特定的光解共振的基本机制。其中两个被认为是在这项工作中，即：零宽度共振（ZWR）一方面，并合并对共振在例外点（EP）的另一方面。基于Floquet哈密顿形式，发展了一个绝热输运理论，该理论是在涉及核连续介质的多光子动力学的挑战性背景下提出的。结果表明，严格的治疗是唯一可能的ZWR，而绝热运输介导的EP受到限制。激光参数平面中的谐振宽度和非绝热耦合的数值映射有助于最佳成形控制脉冲。完整的时间相关的波包动力学显示的选择性，强大的过滤和振动人口转移的可能性，在实验可行性标准。
