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Conical intersection between the lowest spin-aligned Li3(4A') potential-energy surfaces.

Daniel A Brue1, Xuan Li, Gregory A Parker

  • 1Department of Physics and Astronomy, University of Oklahoma, Norman, Oklahoma 73019, USA. brue@nhn.ou.edu

The Journal of Chemical Physics
|September 17, 2005
PubMed
Summary

Researchers mapped potential-energy surfaces for lithium trimers, revealing a conical intersection seam near the dissociation limit. This finding impacts ultracold scattering and bound-state energy calculations for the Li(3) system.

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Area of Science:

  • Quantum chemistry
  • Atomic and molecular physics
  • Chemical physics

Background:

  • The Li(3) trimer system is crucial for understanding ultracold atomic interactions.
  • Spin-aligned states and their potential-energy surfaces are key to predicting molecular behavior.

Purpose of the Study:

  • To compute new potential-energy surfaces for the lowest two spin-aligned (4)A(') states of the Li(3) trimer.
  • To identify and characterize the conical intersection seam between these states.

Main Methods:

  • Ab initio electronic structure calculations were performed.
  • Potential-energy surfaces were computed for the Li(3) system.

Main Results:

  • A seam of conical intersections was found between the two lowest spin-aligned (4)A(') states.

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  • This seam arises from the enhanced symmetry in the collinear atomic arrangement.
  • The conical intersection seam is located near the three-body dissociation limit.

    • Conclusions:

    • The calculated conical intersection seam significantly influences the system's dynamics.
    • Ultracold scattering calculations and bound-state energies for Li(3) must account for this conical intersection.