Calculation and Structural Analysis of Molecular Linear Response Properties

在化学系理论与计算项目的资助下，鲍曼教授计划继续研究各种各样的分子对外部施加的磁场和电场的反应方式。要研究的性质包括核磁屏蔽，静态和动态极化，电子振荡器和旋转强度，以及振动圆二色性。这项工作是基于局部分子轨道方法的线性响应特性，使用相关和不相关的波函数。主要的重点是计算和分析核磁屏蔽张量的性质，以及电子谱和振动圆二色性的研究。这项研究将最终扩展流行的RPAC计算机代码来计算这些属性。

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.