Search for dissertations about: "p-benzosemiquinone"

Found 1 swedish dissertation containing the word p-benzosemiquinone.

2. 1. Calculated Potential Energy Surfaces and Vibrational Analysis

   Author : Niclas Forsberg; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Benzene; HCO; NEMO; Imaginary Level Shift; Double Harmonic Approximation; Potential Energy Surface; CASPT2; Franck-Condon Factors; CASSCF; p-Benzosemiquinone; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

   Abstract : The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example: - We have developed a new method for calculation of Franck-Condon factors. - We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. READ MORE