Fundamental Studies in Molecular Quantum Mechanics (Chemistry)

这项资助，在理论和计算化学计划， 支持对分子物质性质的基础研究， 在特定条件下的行为。虽然工作纯粹是 理论上，还将提出新的实验，以允许检查 理论预测。 具体来说，该项目将修改电子气理论， 相互作用闭壳层化学位移张量的确定 在整个磁场范围内的系统和磁响应 长处. 离散传播子密度矩阵理论将得到推广 来确定分子间的货车范德华力。 量子的作用- 机械隧道效应和宇称违反将在 分子旋向起源的背景。 最后， 光的散射和偏振的基本理论将 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.