Electron propagator theory performance

The contributions of the second order terms in for the splitting in ESR is usually neglected since they are very small, and in feet they correspond to the NMR lines detected in some ESR experiments (5). However, the analysis of the second order expressions is important since it allows for the calculation of the indirect nuclear spin-spin couplings in NMR spectroscoi. These spin-spin couplings are usually calcdated via a closed shell polarization propagator (138-140), so that, the approach described here would allow for the same calculations to be performed within the electron Hopagator theory for open shell systems. 

Propagation in a medium of a coherent optical wave packet whose longitudinal and transverse sizes are both of a few wavelength and whose field amplitude can induce relativistic motion of electrons is a novel challenging topic to be investigated in the general field of the so-called relativistic optics [11]. Theory and simulation have been applied to this problem for a few decades. A number of experiments have been performed since ultrashort intense laser pulses became available in many laboratories. 

In an attempt to rationalize the experimental observations, a number of theoretical studies have been performed to probe the mode of propagation and chain transfer. As with oxidation state considerations for the active catalyst, uncertainty also exists about the precise electronic structure of the iron species. In an initial full ah initio study on the diisopropylphenyl Fe(II) catalysts derived from la, Gould and coworkers [132] determined the key structures operating for the first monomer insertion and showed that intermediates along the reaction coordinate have low spin (S = 0) configurations. Ziegler et al. have carried out density functional theory... 

It was shown by Car and Parrinello that classical MD (CPMD, Car-Parrinello molecular dynamics) can be performed in the framework of ab initio electronic theory. In CPMD, coefficients of the electronic basis functions (q ) are treated as dynamical variables with associate mass (//). The trajectories of these fictitious particles representing the electronic wave function ) of the system can propagate simultaneously with the dynamics... 

---