Theoretical Studies of Spectral Signatures of Large Amplitude Vibrational Motions

大振幅振动运动谱特征的理论研究

• 批准号: 1465001
• 负责人: Anne McCoy
• 金额: $ 61.5万
• 依托单位: Ohio State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-01 至 2016-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1465001&HistoricalAwards=false
• 关键词: Theoretical; Studies; Spectral; Signatures; Large

Anne McCoy of Ohio State University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop theoretical and computational tools needed to understand the spectra of molecules in which the atoms in the molecules undergo large amplitude motions. The work has a particular focus on protonated and hydrogen bonded systems. This class of molecules can be found close to home in our atmosphere and also far away in the interstellar medium. Such molecular systems also provide prototypes to understand the solvation of ions in water. Experimentalists use vibrational spectroscopy to study these molecules. In the case of astrochemistry, vibrational spectroscopy provides the best method for studying chemical composition. Unlike many common molecules, however, the bonding in these systems is weak. Most of the models that have been developed to predict and interpreted rotation/vibration spectroscopy do not apply to them. By developing these new approaches, McCoy and her research group are addressing this deficiency. The results of these studies will be used to develop connections between spectra and structure and bonding. McCoy and her research group collaborate with experimental research groups on all of these projects. This research program provides educational and research opportunities for both undergraduates and graduate students. McCoy is very active in encouraging women and other members of under-represented groups to pursue careers in science. Of particular interest is the interaction between rotation and vibration motions. To this end, the McCoy group is developing several Monte Carlo-based techniques to probe these interactions. Much of the proposed work involves the Diffusion Monte Carlo approach, with an emphasis on extending the range of properties that can be calculated using this general approach. In addition, they employ an approach based on Monte Carlo sampling of potential surfaces to deepen the understanding of the origins of the broadening of spectral features in hydrogen bonded systems. Specific applications include molecules, specifically H5+ and CH5+ that are of astrochemical interest, as well as several studies that probe the origins of spectral signatures of hydrogen bonding.

俄亥俄州立大学的安妮·麦考伊（Anne McCoy）得到了化学理论，模型和计算方法计划的奖项，以开发理论和计算工具，以了解分子中的原子经历大幅度运动所需的分子光谱。这项工作特别关注质子化和氢键系统。 可以在我们的大气中找到这类分子，也可以在星际培养基中远处发现。 这种分子系统还提供了原型，以了解水中离子的溶剂化。 实验者使用振动光谱研究这些分子。 就天文学而言，振动光谱为研究化学组成提供了最佳方法。 但是，与许多常见分子不同，这些系统中的键合弱。 为预测和解释旋转/振动光谱的大多数模型不适用于它们。 通过开发这些新方法，McCoy和她的研究小组正在解决这一缺陷。 这些研究的结果将用于发展光谱与结构与键合之间的联系。 McCoy和她的研究小组就所有这些项目与实验研究小组合作。该研究计划为大学生和研究生提供了教育和研究机会。 麦考伊非常积极地鼓励妇女和代表性不足的团体的其他成员从事科学职业。特别有趣的是旋转和振动运动之间的相互作用。 为此，麦考伊集团正在开发几种基于蒙特卡洛的技术来探究这些相互作用。 提出的许多工作涉及扩散的蒙特卡洛方法，重点是扩展可以使用这种一般方法计算的属性范围。 此外，他们采用了一种基于潜在表面的蒙特卡洛采样的方法，以加深对氢键系统中光谱特征扩大的起源的理解。 特定的应用包括具有星体化学感兴趣的分子，特别是H5+和CH5+的分子，以及一些探测氢键频谱特征起源的研究。