Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
We present a formal comparison between the two different approaches to the calculation of
electronic excitation energies of molecules in solution within the continuum solvation model
framework, taking also into account nonequilibrium effects. These two approaches, one
based on the explicit evaluation of the excited state wave function of the solute and the other
based on the linear response theory, are here proven to give formally different expressions
for the excitation energies even when exact eigenstates are considered. Calculations …
electronic excitation energies of molecules in solution within the continuum solvation model
framework, taking also into account nonequilibrium effects. These two approaches, one
based on the explicit evaluation of the excited state wave function of the solute and the other
based on the linear response theory, are here proven to give formally different expressions
for the excitation energies even when exact eigenstates are considered. Calculations …
以上显示的是最相近的搜索结果。 查看全部搜索结果