Non-empirical calculations of the first ionization potential of silatranes and the electronic structure of their radical cations

2005 ARKIVOC  
Ab-initio quantum chemical calculations of the first ionization potentials in the photoelectron spectra of 1-substituted silatranes, XSi(OCH 2 CH 2 ) 3 N (X = H, CH 3 , ClCH 2 , F) and the electronic structure of their radical cations have been carried out. The difference between full energy of the molecule and the corresponding radical cation was determined by the use of the density functional theory and the MP2 approximation.
doi:10.3998/ark.5550190.0006.708 fatcat:vdfnakkv5rfi3bnlzjbakbsq7y