Sökning: "multiconfigurational second-order perturbation theory"

Hittade 3 avhandlingar innehållade orden multiconfigurational second-order perturbation theory.

  1. 1. Multiconfigurational perturbation theory

    Författare :Kerstin Andersson; Karlstads universitet; []
    Nyckelord :Electron correlation; CASSCF; multiconfigurational second-order perturbation theory; CASPT2; ozone; C; N; O; F; Si; P; S; Cl; Ni; benzene; pyridine; pyrazine; pyrimidine; pyridazine; s-triazine; electric properties; excited states; spectroscopic data;

    Sammanfattning : The aim of the thesis is to analyze a method which describes the electron correlation in atoms and molecules. The method is based on Rayleigh-Schrödinger perturbation theory with a partitioning of the Hamiltonian into a fairly simple zeroth-order operator and a perturbation operator. LÄS MER

  3. 2. Theoretical Study of the Electronic Factor in Electron Transfer Reactions

    Författare :Manuel Braga; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : The electronic factor D is calculated for a number of organic and biological electron transfer systems. Quantum chemical methods at different levels of accuracy are used: ab initio Hartree-Fock, broken-symmetry, and correlation-corrected methods such as multiconfigurational second-order perturbation theory, and also the semiempirical CNDO/S method for very large systems. LÄS MER

  4. 3. Theoretical Studies on Electronic Structure, Spectra and Conductivity of Pristine and Alkali Doped Polyacetylene

    Författare :Lucía Mercedes Rodrigues Monge; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; theoretical calculations; electron transfer; conductivity; polyacetylene; alkali metal; ab-initio methods; charge transport; semiempirical methods; doping;

    Sammanfattning : The present thesis is a theoretical investigation of the electronic properties of linear polyenes to get an insight into conductive phenomena in pristine and doped polyacetylene. Conductivity in polyacetylene is a complex phenomena and cannot be treated within simple band models. LÄS MER