Excited State Structural Dynamic Calculations for Transition Metal Complexes Involved in Solar Energy Conversion

Increasing numbers of groups are now engaging in calculations of excited state structural dynamics from first principles in isolated molecular systems and with relatively small molecules of light elements.162 165 However, only very limited calculations of excited state structural dynamics with heavy elements are available; these calculations provide not only excited state structures but also dynamics, as well as potential energy surfaces around the metal centers, en­abling accurate XANES calculations. This is not uniquely for XTA analyses, but for the whole field of XAS including steady-state measurements.