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The new real-time NEO-TDCI method accurately simulates hydrogen tunneling and double excitations in chemical processes. This approach captures complex quantum effects missed by previous single-reference methods.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Molecular Dynamics

Background:

  • Real-time electronic structure combined with the nuclear-electronic orbital (NEO) method facilitates simulations of nonadiabatic chemical processes.
  • Accurate modeling of hydrogen tunneling and double excitations necessitates multiconfigurational treatments.

Purpose of the Study:

  • Develop and implement the real-time NEO time-dependent configuration interaction (NEO-TDCI) approach.
  • Assess the capability of NEO-TDCI in describing hydrogen tunneling and double excitations.

Main Methods:

  • Implementation of the real-time NEO time-dependent configuration interaction (NEO-TDCI) method.
  • Comparison with NEO-full CI calculations for absorption spectra.
  • Simulation of hydrogen tunneling dynamics.

Main Results:

  • NEO-TDCI accurately captures tunneling splitting in the electronic ground state.
  • Vibronic progressions from double electron-proton excitations in excited states are accurately reproduced.
  • Simulations show proton density oscillation via a delocalized wave function, illustrating tunneling dynamics.

Conclusions:

  • The NEO-TDCI approach accurately describes hydrogen tunneling and double excitations.
  • This method is highly suitable for studying inherently multiconfigurational systems.
  • Results highlight limitations of single-reference real-time NEO methods for these phenomena.