Effective Hamiltonian Theory With Applications to Molecular Photodissociation and Spectroscopy

化学部理论和计算化学计划的这项研究包括继续发展关联有效价壳哈密顿方法来描述小分子和大分子的电子结构。人们正在对大规模并行计算机系统进行调整，而应用包括光化学反应、光解离中的非绝热耦合，以及共轭电子系统和过渡金属双原子的电子光谱。继续发展描述原子和分子中的电子如何与辐射相互作用以及这种相互作用如何影响原子和分子的化学反应的理论方法是这项研究在理论和计算化学中的一个关键推动力。

This investigation in the Theoretical and Computational Chemistry Program of the Chemistry Division involves the continued development of the correlated effective valence shell Hamiltonian method for describing the electronic structures of both small and large molecules. Adaptations are being made to massively parallel computer systems, while applications include photochemical reactions, nonadiabatic couplings in photo-dissociations, and the electronic spectra of conjugated pi-electron systems and transition-metal diatomics. %%% The continued development of theoretical methods for describing how the electrons in atoms and molecules interact with radiation and how this interaction affects the chemical reactivity of the atoms and molecules is a key thrust of this investigation in theoretical and computational chemistry.