Dynamic Molecules: large amplitude motion and coupling of rotation, torsion/vibration, and electronic motion.

动态分子：大幅度运动以及旋转、扭转/振动和电子运动的耦合。

• 批准号: RGPIN-2014-03955
• 负责人: Ross, Stephen
• 金额: $ 1.82万
• 依托单位: University of New Brunswick
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=633337
• 关键词: Dynamic; Molecules; large; amplitude; motion

I do basic research using quantum theory to calculate fundamental properties of molecules. I work with experimentalists who are trying to understand unusual results they obtain. Funding will allow me to engage students, both undergraduate and graduate, in this work and facilitate my ongoing collaboration with researchers in Japan.FLEXIBLE MOLECULES: Not all molecules are rigid objects. Indeed, the flexibility of bio-molecules is crucial to their function. Studying small flexible molecules is a main area of my research. Through theoretical calculations I seek to understand the dynamics of flexible molecules, how this flexibility interacts with rotational motion, and the consequences of this interaction. Recently the abstract mathematics of topology has been found to have a profound influence on essentially all internal properties of certain molecules. With an international team I am studying the effects of topological “monodromy” on molecules. One of the goals of my research program is to determine if the unusual effects of monodromy extend to bulk properties of matter, in particular to see if monodromy affects thermodynamic properties. Since even water is affected by monodromy at high enough temperature the consequences could be quite striking. For instance, the degree of expansion of the sun as it evolves into a red giant star depends not only on the presence of water in the solar atmosphere but also on its thermodynamic properties.HYDROGEN MOLECULE: I also study excited states of molecular hydrogen (H2). Hydrogen is the most common and the "simplest" neutral molecule in the universe. Emission of light from hydrogen molecules is found from the space between stars, from the atmospheres of the outer planets, and also from the edge of fusion plasmas in tokamaks. Excited states of hydrogen are also important as a testbed for theoretical treatments of molecular dynamics. For hydrogen it is possible to do very precise theoretical calculations and compare these results with experiment. The comparison of the theoretical results with experimental results from my colleagues allows us to test the theory. It also allows us to understand the fundamental processes at work and how the interplay of these processes leads to the observed properties and behaviour.

我做基础研究，用量子理论计算分子的基本性质。我和实验学家一起工作，他们试图理解他们获得的不寻常的结果。资金将使我能够吸引本科生和研究生参与这项工作，并促进我与日本研究人员的持续合作。柔性分子：并非所有分子都是刚性物体。事实上，生物分子的灵活性对其功能至关重要。研究柔性小分子是我的主要研究领域。通过理论计算，我试图了解柔性分子的动力学，这种灵活性如何与旋转运动相互作用，以及这种相互作用的后果。最近，人们发现拓扑学的抽象数学对某些分子的基本上所有内部性质都有深远的影响。我和一个国际团队正在研究拓扑学“单值性”对分子的影响。我的研究计划的目标之一是确定单值性的不寻常影响是否延伸到物质的整体性质，特别是看看单值性是否影响热力学性质。由于即使是水在足够高的温度下也会受到单值性的影响，因此其结果可能相当惊人。例如，在太阳演化为红巨星星星的过程中，太阳的膨胀程度不仅取决于太阳大气中是否存在水，还取决于太阳的热力学性质。氢分子：我也研究氢分子（H2）的激发态。氢是宇宙中最常见和“最简单”的中性分子。从恒星之间的空间、外行星的大气层以及托卡马克中的聚变等离子体的边缘都可以发现氢分子的光发射。氢的激发态作为分子动力学理论处理的试验平台也很重要。对于氢，可以进行非常精确的理论计算，并将这些结果与实验进行比较。将理论结果与我的同事的实验结果进行比较，使我们能够检验这个理论。它还使我们能够理解工作中的基本过程，以及这些过程的相互作用如何导致观察到的特性和行为。