Sökning: "Manuel Braga"

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1. 1. 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