Vibrational predissociation and vibration-tunneling dynamics of free and helium-microsolvated hydrogen-bonded complexes: going beyond diatom-diatom systems

纽约大学的Zlatko Baic得到了理论和计算化学计划的支持，旨在开发计算技术，以精确地量子处理氢键系统的振动动力学。利用束缚-连续跃迁的费米黄金法则，我们将计算离解二聚体的寿命及其最终的转动和振动态分布。第二个焦点是氢键二聚体在氦团簇中微溶剂的振动隧道动力学，这将用量子扩散蒙特卡罗模拟来处理。具体的应用包括水、HF和HCl的二聚体。这项研究将有助于详细了解气体和凝聚相中的氢键络合物。在扩展我们对分子间相互作用的知识时，可以开发出更好的复杂系统模型，如生物组装。

Zlatko Bacic of New York University is supported by the Theoretical and Computational Chemistry Program to develop computational techniques for the accurate quantum treatment of the vibrational dynamics of hydrogen-bonded systems. Using Fermi's golden rule for bound-continuum transitions, lifetimes of dissociating dimers and their final rotational and vibrational state distributions will be calculated. A second focus is the vibration tunneling dynamics of hydrogen-bonded dimers microsolvated in helium clusters, which will be treated using quantum diffusion Monte Carlo simulations. Specific applications include dimers of water, HF, and HCl.This research will contribute to a detailed understanding of hydrogen-bonded complexes in the gas and condensed phases. In extending our knowledge of intermolecular interactions, better models of complex systems such as biological assemblies can be developed.