Effective Hamiltonian Theory With Applications to Molecular Photodissociation and Spectroscopy

有效的哈密顿理论及其在分子光解和光谱学中的应用

• 批准号: 9307489
• 负责人: Karl Freed
• 金额: $ 50.2万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-07-01 至 1997-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9307489&HistoricalAwards=false
• 关键词: Effective; Hamiltonian; Theory; Applications; Molecular

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.

这项研究在理论和计算 化学系的化学课程涉及 相关有效价层的继续发展 用哈密顿方法描述了 包括小分子和大分子。 正在进行调整， 大规模并行计算机系统，而应用程序包括 光化学反应，非绝热耦合， 光解离和共轭的电子光谱 π-电子系统和过渡金属化合物。 %%% 理论方法的不断发展， 原子和分子中的电子如何与 辐射以及这种相互作用如何影响化学物质 原子和分子的反应性是这个的关键推力 研究理论和计算化学。