Using phase-space localized basis functions to obtain vibrational energies of molecules

For decades scientists have attempted to use ideas of classical mechanics to choose basis functions for calculating spectra. The hope is that a classically-motivated basis set will be small because it covers only the dynamically important part of phase space. One popular idea is to use phase space localized (PSL) basis functions. This thesis improves on previous efforts to use PSL functions and examines the usefulness of these improvements. Because the overlap matrix, in the matrix eigenvalue problem obtained by using PSL functions with the variational method, is not an identity, it is costly to use iterative methods to solve the matrix eigenvalue problem. We show that it is possible to circumvent the orthogonality (overlap) problem and use iterative eigensolvers. We also present an altered method of calculating the matrix elements that improves the performance of the PSL basis functions, and also a new method which more efficiently chooses which PSL functions to include. These improvements are applied to a variety of single well molecules. We conclude that for single minimum molecules, the PSL functions are inferior to other basis functions. However, the ideas developed here can be applied to other types of basis functions, and PSL functions may be useful for multi-well systems.

THE EFFECT OF PURPOSEFUL MATHEMATICS DISCOURSE IN THE CLASSROOM ON STUDENTS’ MATHEMATICS LANGUAGE IN THE CONTEXT OF PROBLEM SOLVING

This study examines how one secondary school teacher’s use of purposeful oral mathematics language impacted her students’ language use and overall communication in written solutions while working with word problems in a grade nine academic mathematics class. Mathematics is often described as a distinct language. As with all languages, students must develop a sense for oral language before developing social practices such as listening, respecting others ideas, and writing. Effective writing is often seen by students that have strong oral language skills. Classroom observations, teacher and student interviews, and collected student work served as evidence to demonstrate the nature of both the teacher’s and the students’ use of oral mathematical language in the classroom, as well as the effect the discourse and language use had on students’ individual written solutions while working on word problems. Inductive coding for themes revealed that the teacher’s purposeful use of oral mathematical language had a positive impact on students’ written solutions. The teacher’s development of a mathematical discourse community created a space for the students to explore mathematical language and concepts that facilitated a deeper level of conceptual understanding of the learned material. The teacher’s oral language appeared to transfer into students written work albeit not with the same complexity of use of the teacher’s oral expression of the mathematical register. Students that learn mathematical language and concepts better appear to have a growth mindset, feel they have ownership over their learning, use reorganizational strategies, and help develop a discourse community.