Description

Students will learn how to apply modern electronic structure methods to investigate weakly-bound dimers. Emphasis will be on studying hydrogen-bonded dimers to compute molecular properties such as binding energy, bond order, hybridizations, and overlap integral, as well as spectroscopic properties. My research group uses natural bond orbital (NBO) and natural resonance theory (NRT) with natural energy decomposition analysis to understand the physical bases underlying the formation of hydrogen bond because of its biological and atmospheric importance.

Tasks and Responsibilities

Learning to run optimization jobs for monomers and dimers to obtain the wave function, which contains detailed information about the molecular system under investigation.
Scanning jobs to obtain information about bond-length and binding energy for each of these dimers. Applying natural bond methods and analysis to obtain bond order, hybridization, overlap integral, and other spectroscopic properties for each dimer.
Producing contour plots (2D) and surface plots (3D) for the overlapping orbitals responsible for the formation of each dimer.

Desired Qualifications

Successfully completed or currently enrolled in General Chemistry I and II classes or equivalent.

Project located on UW-Washington County Campus