Calculated Potential Energy Surfaces and Vibrational Analysis
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. These surfaces have been used to study the hydrocarbon flame bands of the B2A’