RT Journal Article
T1 Combining Optical Control and Geometrical Optimization for Efficient Control of Competing Molecular Photoinduced Processes Far from the Ground State
A1 Veintemillas, David
A1 Chang, Bo Y
A1 Sola Reija, Ignacio
AB The yield of a photochemical process can be maximized by optimizing the driving fields, such as in optical control, or the initial wave function, as in geometrical optimization. We combine both algorithms in an iterative process, showing very fast convergence and great improvement in the yields, as applied to driving population to the second excited state of the molecular hydrogen cation through the first excited dissociative state by a pump–pump scheme. The results reveal the impact of the initial vibrational coherences in photoinduced processes that occur at nuclear configurations very far from the ground state, or that are even mediated by processes in the continuum. On the other hand, depending on whether we maximize the total electronic population (that mainly dissociates) or the bound population, the initial wave functions change considerably, involving nodal patterns in the position or in the momentum representations, respectively, that lead to different dynamics
PB ACS
YR 2025
FD 2025
LK https://hdl.handle.net/20.500.14352/134054
UL https://hdl.handle.net/20.500.14352/134054
LA eng
NO Journal of Chemical Theory and Computation, Vol 21, Issue 13
DS Docta Complutense
RD 19 mar 2026