Optimization of the valence energy variance of the CuH molecule

We developed the concept of split-'t to deal with the large molecules (in terms of the number of electrons and nuclear charge Z). This naturally leads to partitioning the local energy into components due to each electron shell. The minimization of the variation of the valence shell local energy is used to optimize a simple two parameter CuH wave function. Molecular properties (spectroscopic constants and the dipole moment) are calculated for the optimized and nearly optimized wave functions using the Variational Quantum Monte Carlo method. Our best results are comparable to those from the single and double configuration interaction (SDCI) method.

Name thesis:degree_name

M.Sc. Physics

Level thesis:degree_level

Masters

Discipline thesis:degree_discipline

Faculty of Mathematics and Science

Department dc:contributor.department

Department of Physics

Grantor

Brock University

Year dc:date.issued

1992

Author dc:creator

• Belohorec, Peter.

• Molecules.
• Valence (Theoretical chemistry)
• Monte Carlo method.
• Valence fluctuations.

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/10464/1988

OAI identifier oai:identifier

oai:brocku.scholaris.ca:10464/1988