Fundamental Studies in Molecular Quantum Mechanics (Chemistry)

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This grant, in the Theoretical and Computational Chemistry Program, supports fundamental research into the nature of molecular matter and its behavior under specific conditions. While the work is purely theoretical, new experiments will also be proposed to allow checking the theoretical predictions. Specifically, the project will modify electron gas theory to allow the determination of the chemical shift tensor of interacting closed-shell systems and magnetic responses over the full range of magnetic field strengths. Discrete propagator density matrix theory will be extended to determine intermolecular van der Waals forces. The role of quantum- mechanical tunnelling and parity violations will be explored in the context of the origin of handedness in molecules. Finally, fundamental theories of the scattering and polarization of light will be examined and extended.