Vibronic structure configuration

Keywords Spin crossover Ligand field theory Optical properties Vibronic structure Configurational coordinate... 

Starting with (t = 0), the evolution of with time can be calculated to high accuracy. The most important components that determine the excited state potential are the excited state distortions, i.e. the position of the potential minimum along the configurational coordinates of the vibrational modes involved. Only modes with a displacement in the excited state contribute to vibronic structure in an allowed transition and therefore only these modes need to be considered in our calculation. 

The modes involved in the vibronic structure of the LMCT transition of Pt(hfacac)2 are the C-O stretching, the Pt O stretching and a ligand ring bending vibration. The simplest trial potential V is harmonic along the configuration coordinates Q of all three modes ... 

Within the SH formalism the MPs (gx, gy, gz, D, E, /tip) are thought of as physical constants associated with each particular system. The electronic-magnetic theory beyond the SH formalism reveals that there are only the electronic-structure parameters (like B, C, ) associated with the electron configuration and the CF parameters [like F2(L) and F4(I)] for each ligand. A more realistic approach brings the orbital reduction factors k (which must be anisotropic) and in a particular case of the degenerate electronic states also the force-field and vibronic coupling parameters (like Kee, Xe, Xee, and eventually Ktt, Xt, Xtt, or even more parameters). 

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