Product Basis Set Variational Calculations of Triatomic Rovibrational Energy Levels and Wavefunctions

If both the potential energy surface of a molecule and trial functions for a variational calculation are expanded in products of internal coordinate functions, the Hamiltonian matrix may be speedily built because all required integrals are one-dimensional. New methods, especially for calculating potential energy matrix elements, have dramatically decreased the time required for the matrix build, and have also improved the accuracy of the matrix elements.

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

2014

Author dc:creator

• Tuzun, Robert Erol

Contributors dc:contributor

• Secrest, Donald H.

• Chemistry, Physical
• Physics, Molecular

Identifier

(UMI)AAI9503339

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/72299