Calculation and Structural Analysis of Molecular Linear Response Properties

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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.