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C (n=2-4): current status.

A J C Varandas1, C M R Rocha2

  • 1Department of Chemistry and Coimbra Chemistry Center, University of Coimbra 3004-535 Coimbra, Portugal varandas@uc.pt.

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|February 13, 2018
PubMed
Summary
This summary is machine-generated.

This study surveys elemental carbon clusters C2, C3, and C4. Accurate ab initio calculations model C4

Keywords:
C2C3C4carbon clustersdouble many-body expansionmany-body expansionpotential energy surfaces

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Area of Science:

  • Theoretical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Elemental carbon clusters (C2, C3, C4) are fundamental in various chemical processes.
  • Understanding their potential energy surfaces and isomeric forms is crucial for predicting reactivity and properties.

Purpose of the Study:

  • To survey the major aspects of C2, C3, and C4 elemental carbon clusters.
  • To present recent findings on C3 potential energy surface modeling.
  • To examine C4 isomeric forms and interconversion pathways using accurate ab initio calculations.

Main Methods:

  • Review of current status for C2.
  • Modeling of C3 potential energy surface, addressing conical intersections.
  • Ab initio calculations for C4 triplet and singlet states.
  • Development of a global DMBE potential for C4.

Main Results:

  • Detailed analysis of C2, C3, and C4 cluster properties.
  • Accurate ab initio energies used to calibrate a four-body term for C4.
  • A six-dimensional global DMBE form for C4 accurately describes topographical features and isomerization pathways.

Conclusions:

  • The developed DMBE potential for C4 is suitable for spectroscopic and reaction dynamics studies.
  • This work advances the theoretical understanding of small carbon clusters.
  • Highlights the complexity and importance of modeling potential energy surfaces for carbon clusters.