Accurate Quantum Mechanical Calculations of Hf-Hf Scattering Cross Sections
Norton, Louis Gates
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https://hdl.handle.net/2142/84429
Description
Title
Accurate Quantum Mechanical Calculations of Hf-Hf Scattering Cross Sections
Author(s)
Norton, Louis Gates
Issue Date
1998
Doctoral Committee Chair(s)
Donald Secrest
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
Abstract
A set of time-independent scattering calculations were performed on a system of two hydrogen flouride molecules. The log-derivative method was used in an attempt to calculate fully converged integral and differential cross sections for rotationally inelastic scattering with a high degree of accuracy. Scattering calculations on systems involving two diatomic molecules are computationally very difficult, and these calculations were made possible through the use of a new approximation involving graduated truncation of the basis set. Well converged results were obtained at an energy of 186.92 meV, enabling the calculation of accurate cross sections for transitions from the ground state. A lower energy of 16.87 meV proved to be extremely difficult to converge with respect to basis set size. Large basis sets (over 4000 basis functions) were required to produce well converged results for most J states studied.
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