Accurate Energetics Across the Periodic Table

整个元素周期表的准确能量学

• 批准号: 0809762
• 负责人: Angela Wilson
• 金额: $ 39.75万
• 依托单位: University of North Texas
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-06-15 至 2012-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0809762&HistoricalAwards=false
• 关键词: Accurate; Energetics; Across; Periodic; Table

Angela Wilson of the University of North Texas is supported by an award from the Theoretical and Computational Chemistry program for research to develop methods for the calculation of thermodynamic properties of main group and transition metal species to near chemical accuracy, i.e. to within one kcal/mol or less. The approaches are being applied to problems that have implications for environmental sustainability and has five components: (1) A multireference composite method based on the correlation consistent Composite Approach (ccCA) is being developed; (2) The ccCA composite approach is being extended to larger chemical systems via methods such as orbital localization and basis set truncation; (3) The current generation of ccCA for transition metal species is being improved; (4) Hybrid QM/QM and QM/MM techniques that are applicable to more diverse chemical environments are being developed; (5) The scission of lignin linkage models via a transition metal (e.g., Ni, Pd, Pt) catalyst is being investigated using the first four methodological developments.One of the long-standing challenges in computational chemistry is in achieving chemically accurate energetics and this work is having an impact on that. Composite model approaches have been developed to allow the consideration of larger molecules and Wilson and her group have contributed through the development of the correlation consistent Composite Approach, or ccCA method, which can be applied to transition metals, a notoriously difficult group of elements in the computational chemistry field. The work is having a broad impact through its applications in systems that are important for environmental reasons as well as through the large number of students involved in the work at UNT.

北德克萨斯大学的安吉拉·威尔逊（Angela Wilson）获得了理论与计算化学项目的一项奖励，以研究开发接近化学精度的主族和过渡金属的热力学性质计算方法，即在1千卡/摩尔以内或更少。这些方法正在应用于对环境可持续性有影响的问题，它有五个组成部分：(1)正在发展一种以相互关系一致复合方法为基础的多参考综合方法；(2) ccCA复合方法正通过轨道定位和基集截断等方法扩展到更大的化学体系；(3)当前一代过渡金属品种ccCA正在改进中；(4)正在开发适用于更多样化化学环境的QM/QM和QM/MM混合技术；(5)通过过渡金属（例如，Ni, Pd, Pt）催化剂的木质素连接模型的断裂正在使用前四种方法的发展进行研究。计算化学长期面临的挑战之一是实现化学精确的能量学，而这项工作正在对这一问题产生影响。复合模型方法已经发展到允许考虑大分子，威尔逊和她的团队通过开发相关一致复合方法或ccCA方法做出了贡献，该方法可以应用于过渡金属，这是计算化学领域中众所周知的一组困难的元素。这项工作通过其在环境方面重要的系统中的应用以及通过参与UNT工作的大量学生，正在产生广泛的影响。