POWRE: Extension of Ab Initio Basis Set Methodology to Chemical Systems of Intermediate and Large Size

点击翻译按钮获取中文摘要

The research involves an extension of the computational methodology of correlation consistent basis sets of the type cc-pVnZ (n=D, T, Q, 5, 6) from small molecules, where it has been very successful in predicting structures and dissociation energies, to larger molecules of 10 to 15 atoms. The approach will make use of the unique characteristics of the correlation consistent basis sets, reduce the basis sets while retaining computational accuracy, and focus on those properties where the errors are systematic for the molecules in a set, so that accurate relative quantities can be computed.With this POWRE award the Chemistry Division supports the work of Angela K. Wilson in the Department of Chemistry and Biochemistry at the University of Oklahoma in Norman, Oklahoma. The proposed research will develop computational methods which will extend the accuracy of quantum mechanical calculations developed for molecules of two or three atoms to molecules with ten to fifteen. Using modern high-speed computers, she will show how to predict the structures and energies of molecules of moderate size, which are of interest in modeling the chemical reactions involved in the atmosphere or in combustion processes (e.g. in internal combustion engines).