Charge Migration in Propiolic Acid: A Full Quantum Dynamical Study

Abstract

Ionization of molecules very often populates several cationic states launching pure electron dynamics that appear as ultrafast migration of the hole charge throughout the system. A crucial question in the emerging field of attochemistry is whether these pure electronic coherences last long enough to allow for their efficient observation and eventual manipulation with ultrashort laser pulses. We report a full-dimensional quantum calculation of concerted electron-nuclear dynamics initiated by outer-valence ionization of propiolic acid molecule, showing that the charge will oscillate between the carbon triple bond and the carbonyl oxygen for more than 10 fs before getting trapped by the nuclear motion. This time is enough for the charge migration to be observed and controlled. We argue that the molecule is very suitable for experimental studies.