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Chin. Phys. B, 2022, Vol. 31(12): 123101    DOI: 10.1088/1674-1056/ac9b04
Special Issue: SPECIAL TOPIC — The third carbon: Carbyne with one-dimensional sp-carbon
SPECIAL TOPIC—The third carbon: Carbyne with one-dimensional sp-carbon Prev   Next  

Chemical bonding in representative astrophysically relevant neutral, cation, and anion HCnH chains

Ioan Baldea
Theoretical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany
Abstract  Most existing studies assign a polyynic and cumulenic character of chemical bonding in carbon-based chains relying on values of the bond lengths. Building on our recent work, in this paper we add further evidence on the limitations of such an analysis and demonstrate the significant insight gained via natural bond analysis. Presently reported results include atomic charges, natural bond order and valence indices obtained from ab initio computations for representative members of the astrophysically relevant neutral and charged HC2k/2k+1H chain family. They unravel a series of counter-intuitive aspects and/or help naive intuition in properly understanding microscopic processes, e.g., electron removal from or electron attachment to a neutral chain. Demonstrating that the Wiberg indices adequately quantify the chemical bonding structure of the HC2k/2k+1H chains—while the often heavily advertised Mayer indices do not—represents an important message conveyed by the present study.
Keywords:  astrophysics      interstellar medium (ISM)      carbon chains      Wiberg and Mayer bond order indices  
Received:  27 May 2022      Revised:  26 September 2022      Accepted manuscript online:  18 October 2022
PACS:  31.10.+z (Theory of electronic structure, electronic transitions, and chemical binding)  
  33.15.Fm (Bond strengths, dissociation energies)  
  36.40.-c (Atomic and molecular clusters)  
Fund: The author thanks Jochen Schirmer for valuable discussions. The author gratefully acknowledges financial support from the German Research Foundation (DFG Grant No. BA 1799/3-2) in the initial stage of this work and computational support by the state of Baden-Wurttemberg through bwHPC and the German Research Foundation through Grant No. INST 40/575-1 FUGG (bwUniCluster 2.0, bwForCluster/MLS&WISO 2.0/HELIX, and JUSTUS 2.0 cluster).
Corresponding Authors:  Ioan Baldea     E-mail:  ioan.baldea@pci.uni-heidelberg.de

Cite this article: 

Ioan Baldea Chemical bonding in representative astrophysically relevant neutral, cation, and anion HCnH chains 2022 Chin. Phys. B 31 123101

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