HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules

Area of Science:

• Quantum Chemistry
• Chemical Physics
• Computational Chemistry

Background:

• Ultrafast electron dynamics in molecular anions are crucial for understanding chemical reactions.
• Simulating vibration-induced autoionization requires advanced computational methods.

Purpose of the Study:

• To present HORTENSIA, a novel program package for simulating ultrafast vibration-induced autoionization dynamics in molecular anions.
• To enable the calculation of time- and angle-resolved electron kinetic energy spectra.

Main Methods:

• Utilizes nonadiabatic surface-hopping methodology with classical nuclear trajectories on quantum potentials.
• Numerically integrates the time-dependent electronic Schrödinger equation along trajectories.
• Calculates diabatic and nonadiabatic couplings from quantum-chemical calculations.

Main Results:

• Successfully demonstrates the simulation of time- and angle-resolved autoionization electron kinetic energy spectra.
• Provides interpretable geometric data (bond distances, angles) relevant to autoionization.
• Includes tools for input/output file management and initial condition generation.

Conclusions:

• HORTENSIA is a versatile tool for studying electron ejection dynamics in molecular anions.
• The program facilitates the identification of molecular configurations critical for autoionization.
• Offers both console commands and a graphical user interface for enhanced usability.