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.

我使用量子理论进行基础研究来计算分子的基本特性。我与试图了解他们获得的异常结果的实验​​者合作。资金将使我能够吸引本科生和毕业生的学生，并促进我与日本研究人员进行的持续合作。柔韧的分子：并非所有分子都是僵化的对象。实际上，生物分子的灵活性对于它们的功能至关重要。研究小型柔性分子是我研究的主要领域。通过理论计算，我试图了解柔性分子的动力学，这种柔韧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，发现拓扑的抽象数学对某些分子的所有内部特性具有深远的影响。通过国际团队，我正在研究拓扑“单肌”对分子的影响。我的研究计划的目标之一是确定单肌的异常作用是否扩展到物质的批量特性，特别是查看单片是否影响热力学特性。由于水在足够高的温度下也受到单轨道的影响，因此后果可能会很惊人。例如，当太阳变成红色巨星时的膨胀程度不仅取决于太阳大气中的水的存在，还取决于其热力学特性。氢分子：我还研究了分子氢的激发态（H2）。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，外行星的大气以及Tokamaks中的融合平原的边缘发现了从氢分子发出的光。氢气的激发态也很重要，作为分子动力学理论治疗的测试床。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。理论结果与同事的实验结果的比较使我们能够检验该理论。它还使我们能够了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属性和行为。