Multi-Reference State-Selective Coupled-Cluster Theory

多参考状态选择耦合簇理论

• 批准号: 9734821
• 负责人: Ludwik Adamowicz
• 金额: $ 23.72万
• 依托单位: University of Arizona
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-05-01 至 2001-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9734821&HistoricalAwards=false
• 关键词: Multi; Reference; State; Selective; Coupled

Ludwik Adamowicz is supported by a grant from the Theoretical and Computational Chemistry Program to develop a state-selective multireference coupled-cluster approach to electron correlation in quantum chemistry. This method produces accurate potential energy surfaces of both ground and excited states, including bond making and breaking processes. This method will handle complete-active-space reference functions, incorporate spin adaptation and first-order response, and execute via an efficient production code. Additionally, several applications of the new methodology will be pursued, including the photophysics of nucleic acid bases, carbon clusters, and silicon clusters. One of the major goals of theoretical chemisty is the computation of potential energy surfaces of molecular excited states, of sufficient accuracy to describe the dynamics of transformations such as bond breakage and formation. Excited state processes play a major role in photochemistry, and thus have relevance in astrophysics as well as ultraviolet-induced reactions of nucleic acids.

Ludwik Adamowicz得到了理论和计算化学计划的资助，以开发一种用于量子化学中电子关联的状态选择性多参考耦合团簇方法。这种方法产生精确的基态和激发态的势能面，包括成键和断裂过程。该方法将处理完整的活动空间参考函数，包含自旋适应和一阶响应，并通过高效的生产代码执行。此外，还将探索新方法的几个应用，包括核酸碱基、碳团簇和硅团簇的光物理。理论化学的主要目标之一是计算分子激发态的势能面，具有足够的精度来描述键断裂和形成等转变的动力学。激发态过程在光化学中起着重要的作用，因此在天体物理学和紫外线诱导的核酸反应中都有重要意义。