Quantum Dynamics and Correspondence

量子动力学与对应

• 批准号: 9321260
• 负责人: Eric Heller
• 金额: $ 43.3万
• 依托单位: Harvard University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-03-01 至 1998-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9321260&HistoricalAwards=false
• 关键词: Quantum; Dynamics; Correspondence

This project, supported by the NSF Theoretical and Computational Chemistry Program, extends the principal investigator's recent development of semiclassical approximations to treat the time evolution of quantum mechanical systems such as tunneling and other classically forbidden processes. A large sample of classical trajectories is generated and used to compute the Van Vleck-Gutwiller propagator by integrating over initial momenta by the cellular method. Four specific topics will be studied: (1) fundamental aspects of the theory, (2) applications to atomic and molecular scattering, spectroscopy, and reactive scattering, (3) processes governed by small Franck-Condon factors, and (4) multiple scattering of electrons off surfaces with applications to the theory of scanning tunneling microscopy. This fundamental theoretical research project attempts to incorporate the essential quantum mechanical features of molecular dynamics into a simpler classical mechanical formalism. The theory, still in the early stages of development, has a very wide range of potential application. This project further develops fundamental aspects of the theory, and explores applications to molecular spectroscopy, elementary chemical reactions, and to the theory of scanning tunneling microscopy.

该项目由美国国家科学基金会理论和计算化学项目支持，扩展了主要研究者最近开发的半经典近似，以处理量子力学系统的时间演化，例如隧道效应和其他经典禁止过程。 生成大量经典轨迹样本，并通过元胞方法积分初始动量来计算 Van Vleck-Gutwiller 传播子。 将研究四个具体主题：（1）理论的基本方面，（2）原子和分子散射、光谱学和反应散射的应用，（3）由小弗兰克-康登因子控制的过程，以及（4）电子离开表面的多重散射及其在扫描隧道显微镜理论中的应用。 这个基础理论研究项目试图将分子动力学的基本量子力学特征纳入更简单的经典机械形式主义中。 该理论仍处于发展的早期阶段，具有非常广泛的潜在应用。 该项目进一步发展了该理论的基本方面，并探索了在分子光谱、基本化学反应和扫描隧道显微镜理论中的应用。