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Area of Science:

  • Multicomponent Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Direct dynamics simulations traditionally rely on the Born-Oppenheimer approximation, separating nuclear and electronic motion.
  • This separation limits accuracy for reactions involving light particles like protons, where quantum effects are significant.
  • The Nuclear-Electronic Orbital (NEO) framework offers an alternative by treating specified nuclei and all electrons quantum mechanically.

Purpose of the Study:

  • To review and discuss various NEO methods for direct dynamics simulations on electron-proton vibronic surfaces.
  • To highlight the strengths and limitations of NEO approaches for simulating chemical reactions beyond the Born-Oppenheimer approximation.
  • To present illustrative examples of NEO applications in chemical dynamics.

Main Methods:

  • Nuclear-Electronic Orbital Density Functional Theory (NEO-DFT) for ground-state vibronic surfaces.
  • NEO Multistate DFT (NEO-MSDFT) for reactions exhibiting proton tunneling.
  • NEO Time-Dependent DFT (NEO-TDDFT) for excited electronic, vibrational, and vibronic surfaces, including real-time dynamics.
  • Combination of NEO methods with nonadiabatic dynamics techniques (Ehrenfest, surface hopping).

Main Results:

  • NEO-DFT accurately simulated hydride transfer in C4H9+.
  • NEO-MSDFT captured proton transfer dynamics in malonaldehyde, characteristic of hydrogen tunneling.
  • NEO-TDDFT accurately predicted vibrational excitation energies for H2 and H3+ and enabled geometry optimization and dynamics on excited-state vibronic surfaces.
  • Real-time NEO-TDDFT Ehrenfest dynamics successfully simulated excited-state intramolecular proton transfer in o-hydroxybenzaldehyde.

Conclusions:

  • Various NEO methods provide powerful tools for direct dynamics simulations of chemical reactions, inherently including quantum nuclear effects.
  • These methods extend beyond the Born-Oppenheimer approximation, offering improved accuracy for proton and electron transfer processes.
  • The NEO framework lays the foundation for future advancements in simulating complex nuclear-electronic dynamics in chemistry and biology.