An accurate, global, full-dimensional potential energy surface (PES) of NaCl + NaCl has been constructed by the fundamental invariant-neural network (FI-NN) fitting based on roughly 13,000 ab initio energies at the level of CCSD(T)-F12a/aug-cc-pVTZ, with the small fitting error of 0.16 meV. Extensive quasiclassical trajectory (QCT) calculations were performed on this PES to investigate the energy transfer process of the NaCl + NaCl collision at four different collision energies. Various quantities were obtained, including the cross-sections, energy transfer probability, average energy transfer, and collision lifetime. The probabilities of energy transfer (P(ΔE)) for prompt trajectories, nonreactive trajectories, and reactive trajectories deviate from a simple exponential decay pattern. Instead, a noteworthy probability is observed in the high-energy transfer region, indicative of supercollisions. The formation of the (NaCl)₂ complex, coupled with a comparatively extended collision lifetime, promotes vibrational excitation in NaCl molecules. The reactive trajectories exhibit enhanced energy transfer, attributed to the longer lifetime of the NaCl dimer. This study not only provides an accurate and extensive understanding of the NaCl + NaCl collision dynamics but also reveals intriguing phenomena, such as supercollisions and enhanced energy transfer in reactive trajectories, shedding light on the complex intricacies of molecular interactions.

中文翻译：

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精确全维势能面上 NaCl + NaCl 的超级碰撞

基于 CCSD(T) 水平的大约 13,000 个从头算能量，通过基本不变神经网络 (FI-NN) 拟合构建了 NaCl + NaCl 的精确、全局、全维势能表面 (PES)。 F12a/aug-cc-pVTZ，拟合误差小，为0.16 meV。在此 PES 上进行了广泛的准经典轨迹 (QCT) 计算，以研究四种不同碰撞能量下 NaCl + NaCl 碰撞的能量传递过程。获得了各种量，包括横截面、能量转移概率、平均能量转移和碰撞寿命。瞬发轨迹、非反应轨迹和反应轨迹的能量转移概率 ( P (Δ E )) 偏离简单的指数衰减模式。相反，在高能转移区域观察到值得注意的概率，表明发生了超级碰撞。 (NaCl) ₂络合物的形成，加上相对较长的碰撞寿命，促进了 NaCl 分子的振动激发。由于 NaCl 二聚体的寿命更长，反应轨迹表现出增强的能量转移。这项研究不仅提供了对 NaCl + NaCl 碰撞动力学的准确和广泛的理解，而且还揭示了有趣的现象，例如超级碰撞和反应轨迹中增强的能量转移，揭示了分子相互作用的复杂性。