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C n ( n =2−4): current status

Authors
  • Varandas, A. J. C.
  • Rocha, C. M. R.
Type
Published Article
Journal
Philosophical Transactions of The Royal Society A Mathematical Physical and Engineering Sciences
Publisher
The Royal Society
Publication Date
Feb 05, 2018
Volume
376
Issue
2115
Identifiers
DOI: 10.1098/rsta.2017.0145
PMID: 29431687
PMCID: PMC5805914
Source
PubMed Central
Keywords
License
Unknown

Abstract

The major aspects of the C2, C3 and C4 elemental carbon clusters are surveyed. For C2, a brief analysis of its current status is presented. Regarding C3, the most recent results obtained in our group are reviewed with emphasis on modelling its potential energy surface which is particularly complicated due to the presence of multiple conical intersections. As for C4, the most stable isomeric forms of both triplet and singlet spin states and their possible interconversion pathways are examined afresh by means of accurate ab initio calculations. The main strategies for modelling the ground triplet C4 potential are also discussed. Starting from a truncated cluster expansion and a previously reported DMBE form for C3, an approximate four-body term is calibrated from the ab initio energies. The final six-dimensional global DMBE form so obtained reproduces all known topographical aspects while providing an accurate description of the C4 linear–rhombic isomerization pathway. It is therefore commended for both spectroscopic and reaction dynamics studies. This article is part of the theme issue ‘Modern theoretical chemistry’.

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