Fundamental Studies in Molecular Quantum Mechanics (Chemistry)

该基金属于理论与计算化学项目，支持对分子物质性质及其在特定条件下的行为的基础研究。虽然这项工作是纯理论的，但也将提出新的实验来验证理论预测。具体来说，该项目将修改电子气体理论，以确定相互作用闭壳系统的化学位移张量和磁场强度范围内的磁响应。离散传播子密度矩阵理论将被扩展到确定分子间范德华力。量子力学隧穿和宇称违反的作用将在分子中手性起源的背景下探讨。最后，光的散射和偏振的基本理论将被检查和扩展。

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.