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Scanning Reactive Pathways with Orbital Biased Molecular Dynamics.

Leonardo Guidoni1, Ursula Rothlisberger1

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We developed a new electronic reaction coordinate method to speed up molecular dynamics simulations of chemical reactions. This approach helps identify reaction pathways, including cyclization, by analyzing electron orbital energies.

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Area of Science:

  • Computational Chemistry
  • Chemical Dynamics
  • Theoretical Chemistry

Background:

  • Molecular dynamics simulations are crucial for studying chemical reactions.
  • Accelerating simulations of reactive events is computationally challenging.
  • Existing methods may not fully capture complex reaction pathways.

Purpose of the Study:

  • To introduce a general bias potential scheme for accelerating reactive events in molecular dynamics.
  • To define an electronic reaction coordinate based on one-electron orbital energies.
  • To investigate reaction pathways of s-cis-butadiene using the new method.

Main Methods:

  • Developed a bias potential scheme dependent on electronic degrees of freedom.
  • Expressed the electronic reaction coordinate as a penalty function of one-electron orbital energies.
  • Applied the scheme to study reaction pathways of s-cis-butadiene.

Main Results:

  • Identified three reactive channels for s-cis-butadiene: cis/trans isomerization, s-cis/s-trans isomerization, and cyclization.
  • Demonstrated that biasing only frontier orbitals is insufficient for cyclization.
  • Showed that including a low-lying valence shell orbital is necessary for driving cyclization.

Conclusions:

  • The proposed electronic reaction coordinate scheme effectively accelerates simulations of reactive events.
  • Understanding the role of specific orbitals is critical for accurately modeling reaction pathways like cyclization.
  • This method provides a new tool for exploring complex chemical dynamics.