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Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Thermally activated reactions usually involve overcoming energy barriers.
  • Standard theories fail at conical intersections (CIs) due to nonadiabatic effects, violating the Born-Oppenheimer approximation.
  • CIs introduce quantum effects like tunneling and geometric phase, often ignored in simulations.

Purpose of the Study:

  • To develop semiclassical transition-state theories for nonadiabatic reactions at CIs.
  • To investigate nuclear quantum effects, specifically tunneling and geometric phase.
  • To provide an intuitive mechanism for reactions involving CIs.

Main Methods:

  • Extended golden-rule instanton theory for nonadiabatic tunneling.
  • Semiclassical transition-state theories.
  • First-principles electronic-structure calculations.

Main Results:

  • Developed a method to describe nonadiabatic tunneling through CIs.
  • Applied the method to electron transfer in the bis(methylene)-adamantyl cation.
  • Observed significant competition between heavy-atom tunneling and geometric-phase effects.

Conclusions:

  • The new theories offer insights into reaction mechanisms at CIs.
  • Nuclear quantum effects play a crucial role in nonadiabatic processes.
  • The interplay of tunneling and geometric phase is important in complex molecular systems.