Recent advances in laser technology have enabled tremendous progress in photochemistry, at the heart of which is the breaking and formation of chemical bonds. Such progress has been greatly facilitated by the development of accurate quantum-mechanical simulation method, which, however, does not necessarily accompany clear dynamical scenarios and is rather often a black box, other than being computationally heavy. Here, we develop a wave-packet surface propagation (WASP) approach to describe the molecular bond-breaking dynamics from a hybrid quantum-classical perspective. Via the introduction of quantum elements including state transitions and phase accumulations to the Newtonian propagation of the nuclear wave-packet, the WASP approach naturally comes with intuitive physical scenarios and accuracies. It is carefully benchmarked with the H2+ molecule and is shown to be capable of precisely reproducing experimental observations. The WASP method is promising for the intuitive visualization of strong-field molecular dynamics and is straightforwardly extensible toward complex molecules.

中文翻译：

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光诱导分子解离的波包表面传播

激光技术的最新进展使光化学取得了巨大进步，其核心是化学键的断裂和形成。精确的量子力学模拟方法的发展极大地促进了这种进步，然而，这种方法不一定伴随着清晰的动力学场景，而且往往是一个黑盒子，而不是计算量大。在这里，我们开发了一种波包表面传播 (WASP) 方法，从混合量子经典角度描述分子键断裂动力学。通过将包括状态转换和相位累积在内的量子元素引入到核波包的牛顿传播中，WASP 方法自然具有直观的物理场景和准确性。它与 H2+ 分子进行了仔细的基准测试，并被证明能够精确地再现实验观察结果。WASP 方法有望用于强场分子动力学的直观可视化，并且可以直接扩展到复杂分子。