Accurate Quantum Mechanical Calculations of Hf-Hf Scattering Cross Sections

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Norton, Louis Gates

Contributors dc:contributor

• Donald Secrest

• Chemistry, Physical

Language dc:language

eng

Identifier

(MiAaPQ)AAI9912332

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/84429