Investigation of Hyperfine Structure of Various Materials Using All-Electron Full-Potential Program

Abstract

A specific example of first-principles hyperfine parameters is presented. Within density functional theory, the magnetic hyperfine properties are studied for a model molecule representing the heme moiety of nitrosylmyoglobin using so called all-electron mixed basis method. The isotropic hyperfine parameters are calculated for the N atoms of nitric oxide agent and proximal histidine group by considering various values for Fe-N(NO) bond distance and Fe-N-O angle. The values are compared with the available experimental data from EPR and ENDOR techniques in order to predict the most stable structure of nitrosylmyoglobin at low temperatures.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2008
Accession Number
ADA486236

Entities

People

  • H. Adachi
  • Kanichi Nakagawara
  • M. S. Bahramy
  • Y. Kawazoe

Tags

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemistry
  • Density Functional Theory
  • Electronic Structure Theory
  • Electrons
  • Experimental Data
  • First Principles Calculations
  • Hyperfine Structure
  • Information Operations
  • Laboratory Procedures
  • Low Temperature
  • Materials
  • Materials Science

Readers

  • Molecular and Cellular Biochemistry
  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics