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Topics in quantum chemistry: Coulomb integral damping and the bond directionality principle

Posted on:1998-09-05Degree:M.ScType:Thesis
University:Queen's University (Canada)Candidate:Clark, Bradley JamesFull Text:PDF
GTID:2461390014475821Subject:Chemistry
Abstract/Summary:
In this thesis, I have worked on two distinct problems in quantum chemistry. Chapter two deals with combining simple wavefunction forms with a modified effective operator, in the hopes of providing a computationally tractable method for accurately predicting chemical properties. As with most of quantum chemistry, the work in chapter two relies on the coordinate representation of the Schrodinger equation.;Chapter three deals with a more exotic area of quantum chemistry. In this chapter, I look at the electron density function represented in terms of eigenvectors of the momentum operator. This is in contrast to the typical situation where functions are represented in terms of eigenvectors of the coordinate operator. More specifically, I will look at the effect of bonding on a momentum distribution.;In chapter one, I introduce some of the basic ideas of quantum mechanics. This is in the hope that I can describe the goals of quantum chemistry using the language of quantum mechanics.
Keywords/Search Tags:Quantum chemistry, Chapter
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