Accurate Energetics Across the Periodic Table

点击翻译按钮获取中文摘要

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.