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 Bacic得到了理论和计算化学项目的支持，为氢键系统振动动力学的精确量子处理开发了计算技术。利用费米的束缚连续体跃迁黄金法则，解离二聚体的寿命及其最终的旋转和振动态分布将被计算出来。第二个重点是氢键二聚体在氦团簇中微溶剂化的振动隧道动力学，这将使用量子扩散蒙特卡罗模拟进行处理。具体应用包括水、HF和HCl的二聚体。这项研究将有助于对气相和凝聚相中氢键配合物的详细了解。在扩展我们对分子间相互作用的知识的过程中，可以开发出更好的复杂系统模型，例如生物组装。

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.