Phase Factors and Gauge Potentials in Molecular Theory

分子理论中的相位因子和规范势

• 批准号: 8920520
• 负责人: C. Alden Mead
• 金额: $ 12.75万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-03-01 至 1994-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8920520&HistoricalAwards=false
• 关键词: Phase; Factors; Gauge; Potentials; Molecular

In this project in the Theoretical and Computational program of the Chemistry Division, Professor Mead proposes to develop a new general theory to describe the detailed way in which molecules interact with each other and with applied magnetic fields. A general theory will be developed which will enable one to correlate rovibronic states with nuclear spin states for clusters of any size. In addition, the role of Kramers degeneracy will be investigated. The definition and determination of quasidiabatic basis sets, which facilitate computation of coupling between electronic states, will be investigated, as will a new elegant and convenient way of describing the magnetic shielding of the nuclei by electrons.

在化学学部理论与计算项目的这个项目中，Mead教授建议发展一种新的一般理论来描述分子相互作用以及与外加磁场相互作用的详细方式。将发展出一种一般理论，使人们能够将任何大小的团簇的振动态与核自旋态联系起来。此外，还将研究克莱默简并的作用。拟准基集的定义和确定，将有助于计算电子态之间的耦合，以及描述电子对原子核的磁屏蔽的一种新的优雅和方便的方法。