A master thesis from Aalborg University
Applied Hartree-Fock: Atomic and diatomic energy computations
Author(s)
Term
4. term (FYS10)
Education
Publication year
2015
Submitted on
2015-06-02
Pages
68 pages
Abstract
Målet med dette projekt var at beregne elektron energier og potentialer for diatomare molekyler ved anvendelse af Hartree-Fock metoder. I denne rapport udledes og forklares teorien bag Hartree-Fock metoden, og implementeringen gennem Hartree-Fock-Roothaan ligningerne er blevet præsenteret. For at demonstrere Hartree-Fock metoden anvendt på et centralpotential-problem er elektronenergierne for atomerne Z=1 til og med Z=103 blevet beregnet, ligesom energierne for anioner og kationer for de 52 første atomer er præsenteret med acceptabel nøjagtighed. Beregninger for atomare polarisabiliteter er blevet forsøgt. Resultater for Hydrogen er præsenteret, men yderligere undersøgelser er nødvendige for de resterende atomer. Ved at anvende en kartesisk Gaussisk basis er elektronenergier og potentialer for molekylerne H2, HeH, He2, LiH and Li2 blevet beregnet. Da beregningerne viser tvetydige resultater er der brug for nærmere undersøgelser.
The aim of this project was to calculate the electron and potential energy functions of diatomic molecules using the Hartree-Fock method. In this report the theory behind the Hartree-Fock method is derived, explained and the implementation through Hartree-Fock-Roothaan equations has been presented. To demonstrate the Hartree-Fock method of central field problems it was used to calculate the electron energy of neutral atoms from Z=1 through Z=103, as well as for anions and cations of the 52 first elements with good accuracy. Calculations on static atomic polarizabilities has been attempted. Results for the Hydrogen atom has been presented, but further research is needed for the rest of the atoms. Applying a Cartesian Gaussian basis the energy functions and potential energy functions of the molecules H2, HeH, He2, LiH and Li2 were calculated. The calculations yielded ambiguous results and need further research.
Keywords
Documents
Colophon: This page is part of the AAU Student Projects portal, which is run by Aalborg University. Here, you can find and download publicly available bachelor's theses and master's projects from across the university dating from 2008 onwards. Student projects from before 2008 are available in printed form at Aalborg University Library.
If you have any questions about AAU Student Projects or the research registration, dissemination and analysis at Aalborg University, please feel free to contact the VBN team. You can also find more information in the AAU Student Projects FAQs.