Investigating proton tunneling dynamics in the time‐dependent Schrödinger equation

Abstract Understanding the temporal evolution of the wave function in the proton tunneling reactions allows us to make theoretical predictions on the possible femtosecond spectroscopy patterns. However, the analytical solution of the time‐dependent Schrödinger equation of complex molecules is challenging and requires a high computational cost. In this study, we solve the time‐dependent Schrödinger equation using the Fourier grid Hamiltonian method, highlighting its simplicity of calculation, even for multidimensional tunneling reactions. The obtained model is applied to studying malonaldehyde's two‐dimensional intramolecular proton tunneling, comparing the results with those obtained using other computational methods.