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Locating Exceptional Points on Multidimensional Complex-Valued Potential Energy Surfaces.

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We developed a method to find exceptional points (EPs) in molecular resonances. This advance aids understanding of electron attachment processes in molecules like hydrogen cyanide.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Molecular Physics

Background:

  • Exceptional points (EPs) are complex-valued degeneracies in non-Hermitian systems, analogous to conical intersections (CIs) in Hermitian systems.
  • EPs significantly influence nonadiabatic dynamics in molecular resonances, similar to how CIs affect transitions between bound states.
  • Understanding EPs is crucial for processes like dissociative electron attachment.

Purpose of the Study:

  • To present a novel computational method for locating EPs and minimum-energy EPs between molecular resonances.
  • To demonstrate the capability of the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method for this purpose.
  • To enable the study of multidimensional systems using analytic gradients.

Main Methods:

  • Utilizing the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method, specifically the singles and doubles approximation (CAP-EOM-CCSD).
  • Employing analytic gradients to facilitate the application of the method to complex, multidimensional problems.
  • Locating EPs and minimum-energy EPs within the complex energy landscape of molecular resonances.

Main Results:

  • The CAP-EOM-CCSD method was shown to accurately yield crossings of the correct dimensionality.
  • The method's applicability to multidimensional problems was confirmed through the use of analytic gradients.
  • The location of anionic resonance crossings was successfully determined for hydrogen cyanide and chloroethylene.

Conclusions:

  • The developed CAP-EOM-CC method provides a robust tool for identifying exceptional points in molecular systems.
  • This methodology is essential for elucidating the mechanisms of dissociative electron attachment.
  • The findings pave the way for more accurate theoretical investigations of electron-molecule interactions.