Developing Computational Methods and Studying Quantum Dynamics of Molecules and Clusters

开发计算方法并研究分子和团簇的量子动力学

• 批准号: 9807229
• 负责人: Vladimir Mandelshtam
• 金额: $ 13.7万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-08-01 至 2002-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9807229&HistoricalAwards=false
• 关键词: Developing; Computational; Methods; Studying; Quantum

Vladimir Mandelshtam is supported by a grant from the Theoretical and Computational Chemistry Program to develop methods for the study of quantum dynamics in molecules and clusters. His central technique is the filter-diagonalization method, with the utilization of Chebyshev dynamics. Spectra will be computed and analyzed for unimolecular dissociation and recombination processes. Applications include triatomic species such as nitorgen dioxide, formyl radical, and nitrosyl hydride, with emphasis placed on non-adiabatic effects, including Renner-Teller coupling and conical intersections. Longer-term applications include quantum effects in water and argon/hydrogen fluoride clusters. Theoretical studies of chemical dynamics based on accurate quantum mechanical calculations are only possible for small molecules. Therefore such studies play a fundamental role in understanding the dynamics of much larger systems and in relating exising approximate theories to accurate quantum results. Of special interest here are systems with chaotic underlying classical dynamics and high densities of states. A complex quantum dynamics with unassignable spectra offers a challenge even in the case of triatomic molecules.

弗拉基米尔·曼德尔什塔姆得到了理论和 计算化学计划，以制定方法的研究 分子和团簇中的量子动力学 他的核心技术是 滤波对角化方法，利用切比雪夫 动力学 光谱将计算和分析单分子 解离和重组过程。 应用包括 三原子物质，如二氧化氮、甲酰自由基和亚硝酰基 氢化物，重点放在非绝热效应，包括 Renner-Teller耦合和圆锥相交。 长期 应用包括水和氩/氟化氢中的量子效应 集群 基于精确量子化学的化学动力学理论研究 机械计算仅适用于小分子。 因此 这些研究在理解生物多样性的动态方面发挥着重要作用。 更大的系统，并将近似理论与 准确的量子结果。 这里特别感兴趣的是以下系统： 混沌的经典动力学和高密度的状态。 一 具有不可指定光谱的复杂量子动力学提供了一个挑战， 甚至在三原子分子的情况下。