Research Explorer

Project

Accurate theoretical models for the prediction of magnetic resonance spectroscopic parameters in extended molecular systems
Code
01D28309
Duration
01 October 2009 → 30 September 2013
Funding
Regional and community funding: Special Research Fund
Research disciplines
  • Natural sciences
    • Atomic and molecular physics
    • Condensed matter physics and nanophysics
Keywords
magnetic resonance spectroscopy
 
Project description

Accurate ab-initio predicitons of elektronparamagnetic resonance properties for large systems is an complex proble. These systems are best described using periodic programs. The CP2K code is limited to spin 1/2 systems. During the project the Zero- Field Splitting tensor will be implemented and the g-tensor will be extended. This is necessary to predict EPR parameters of high spin systems.