Theoretical Studies in Chemistry

在化学系理论和计算物理化学计划的这个项目中，弗里德教授将在光解离动力学、分子的电子结构、吸附分子的动力学和分子弛豫过程等领域开发理论和计算方法。推广开壳层光解理论，考虑外加磁场、超精细相互作用和分裂的影响，处理三原子分子光解成开壳层碎片的非绝热相互作用。有效价壳哈密顿方法将进一步发展，以包括能量以外的性质，并进一步研究双中心积分对键长依赖关系的关联贡献。

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Freed will develop theories and computational methods in the areas of photodissociation dynamics, the electronic structure of molecules, the dynamics of adsorbed molecules, and molecular relaxation processes. Generalizations of the open shell photodissociation theory will be made to include the effects of external magnetic fields and hyperfine interactions and splittings, and to treat the nonadiabatic interactions in the photodissociation of triatomic molecules to open shell fragments. The effective valence shell Hamiltonian method will be further developed to include properties other than energies and to further study the correlation contributions to the bond length dependence of two-center integrals.