Theoretical Models for Potential Energy Landscapes of Challenging Chemical Systems

具有挑战性的化学系统潜在能源景观的理论模型

• 批准号: 0715268
• 负责人: Charles Sherrill
• 金额: $ 37.37万
• 依托单位: Georgia Tech Research Corporation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-07-15 至 2010-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0715268&HistoricalAwards=false
• 关键词: Theoretical; Models; Potential; Energy; Landscapes

C. David Sherrill of the Georgia Institute of Technology is supported by the Theoretical and Computational Chemistry Program to develop and implement new methods to treat electron correlation more efficiently. He is constructing a hybrid method that computes the most important double excitations with coupled-cluster (CC) theory, and less important methods using second-order Moller-Plesset perturbation theory (MP2). The most important triple excitations are selected using a combination of active-space and macroconfiguration concepts. Planned applications include studies of the lattice energy of crystal benzene, potential energy surfaces for species with pi-pi interactions, substituent effects on the binding energies of intercalators to nucleic acid base pairs, barrier heights for hydrogen transfer reactions, and near degeneracies in Mn-based catalysts. This work is having a broad impact in that the PSI3 package developed by the PI and his group is freely available and open source. The proposed applications to study pi-pi interactions are important in such areas as drug-target interactions. An experimental collaboration is improving the education of a broader group in high-level electronic structure methods. The results of this research are incorporated into web notes and summer workshops taught by the PI.

乔治亚理工学院的C. David Sherrill得到了理论和计算化学项目的支持，开发和实施新的方法来更有效地处理电子相关。他正在构建一种混合方法，用耦合簇理论计算最重要的双重激励，用二阶Moller-Plesset摄动理论（MP2）计算次要的方法。使用活动空间和宏观配置概念的组合选择最重要的三重激励。计划的应用包括研究晶体苯的晶格能，具有pi-pi相互作用的物质的势能面，取代基对插入物与核酸碱基对结合能的影响，氢转移反应的势垒高度，以及mn基催化剂的近简并态。由于PI和他的团队开发的PSI3包是免费和开源的，因此这项工作具有广泛的影响。研究pi-pi相互作用的应用在药物-靶标相互作用等领域具有重要意义。一项实验合作正在提高更广泛群体在高级电子结构方法方面的教育。这项研究的结果被纳入PI的网络笔记和夏季研讨会。