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

自由和氦微溶剂化氢键配合物的振动预解离和振动隧道动力学：超越硅藻-硅藻系统

• 批准号: 0315508
• 负责人: Zlatko Bacic
• 金额: $ 37.5万
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-07-15 至 2007-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0315508&HistoricalAwards=false
• 关键词: Vibrational; predissociation; vibration; tunneling; dynamics

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.

纽约大学的Zlatko Bacic得到了理论和计算化学项目的支持，以开发用于氢键系统振动动力学的精确量子处理的计算技术。使用费米的黄金法则的束缚连续过渡，解离二聚体的寿命和他们的最终旋转和振动状态的分布将被计算。 第二个重点是振动隧穿动力学的氢键二聚体microsolvated在氦团簇，这将被视为使用量子扩散蒙特卡罗模拟。 具体应用包括水、HF和HCl的二聚体。这项研究将有助于详细了解气相和凝聚相中的氢键复合物。 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。