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The nature of the chemical bond in the dicarbon molecule

Genovese, Claudio
•
Sorella, Sandro
2020
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
The molecular dissociation energy has often been explained and discussed in terms of singlet bonds, formed by bounded pairs of valence electrons. In this work, we use a highly correlated resonating valence bond ansatz, providing a consistent paradigm for the chemical bond, where spin fluctuations are shown to play a crucial role. Spin fluctuations are known to be important in magnetic systems and correspond to the zero point motion of the spin waves emerging from a magnetic broken symmetry state. Within our ansatz, a satisfactory description of the carbon dimer is determined by the magnetic interaction of two carbon atoms with antiferromagnetically ordered S = 1 magnetic moments. This is a first step that, thanks to the highly scalable and efficient quantum Monte Carlo techniques, may open the door for understanding challenging complex systems containing atoms with large spins (e.g., transition metals).
DOI
10.1063/5.0023067
WOS
WOS:000586714400001
Archivio
http://hdl.handle.net/20.500.11767/115143
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85094634629
https://aip.scitation.org/doi/10.1063/5.0023067
Diritti
open access
Soggetti
  • Carbon molecule

  • Settore FIS/03 - Fisi...

Web of Science© citazioni
3
Data di acquisizione
Mar 27, 2024
Visualizzazioni
3
Data di acquisizione
Jun 8, 2022
Vedi dettagli
google-scholar
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