Calculation and Structural Analysis of Molecular Linear Response Properties

分子线性响应性质的计算和结构分析

• 批准号: 9007809
• 负责人: Michael Matta
• 金额: $ 8.65万
• 依托单位: Southern Illinois University at Edwardsville
• 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: 1990-08-15 至 1992-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9007809&HistoricalAwards=false
• 关键词: Calculation; Structural; Analysis; Molecular; Linear

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Bouman plans to continue his study of the way in which a wide variety of molecules respond to externally applied magnetic and electric fields. Properties to be studied include nuclear magnetic shielding, static and dynamic polarizabilities, electronic oscillator and rotatory strengths, and vibrational circular dichroism. The work is based on a localized molecular orbital approach to linear response properties, using both correlated and uncorrelated wavefunctions. The major focus is on calculation and analysis of the nature of nuclear magnetic shielding tensors, as well as the study of electronic spectra and vibrational circular dichroism. This study will culminate in the extension of the popular RPAC computer code for the computation of these properties.

在理论和计算程序中获得了这笔赠款， 化学系，教授布曼计划继续他的 研究多种分子反应的方式 外部施加的磁场和电场。 性能 要研究的包括核磁屏蔽、静电和 动态极化率，电子振子和旋光 强度和振动圆二色性。 这项工作是基于局域化的分子轨道方法， 线性响应特性，同时使用相关和 不相关波函数 主要的重点是计算 分析了核电磁屏蔽的性质 张量，以及电子光谱的研究， 振动圆二色性 这项研究将最终在 流行的RPAC计算机代码的扩展， 计算这些属性。