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Vibrations in the B4 rhombic structure.

Roberto Linguerri1, Isabelle Navizet, Pavel Rosmus

  • 1Laboratoire de Chimie Théorique, Université de Marne la Vallée, F-77454 Champs sur Marne, France.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary
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The study determined the potential energy surface for the rhombic boron tetramer (B4) and calculated its vibrational energy levels. Rhombus rearrangements cause vibrational level splittings, analogous to ammonia inversion.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Spectroscopy

Background:

  • Boron clusters exhibit complex structures and bonding.
  • Understanding the potential energy surface (PES) is crucial for predicting molecular behavior.

Purpose of the Study:

  • To determine the six-dimensional PES for the rhombic B4 isomer.
  • To calculate and analyze vibrational energy levels and their splittings.

Main Methods:

  • Ab initio energy calculations were performed.
  • A double minimum six-dimensional PES was fitted in symmetry coordinates.
  • Variational calculations using the Watson kinetic energy operator determined vibrational levels.

Main Results:

Related Experiment Videos

  • A potential energy surface with a barrier to the D4h square structure of 255 cm(-1) was determined.
  • Approximately 65 vibrational levels up to 1600 cm(-1) were calculated for all stable isotopomers.
  • Rhombus rearrangements were found to cause vibrational level splittings, analogous to ammonia inversion.

    • Conclusions:

    • The B1g mode distorts the square B4 molecule to its planar rhombic form.
    • Anharmonic resonances between B1g and B2u modes complicate the assignment of higher overtones and combination levels.