The nature of the chemical bond in the dicarbon molecule
| Autor: | Claudio Genovese, Sandro Sorella |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Quantum Monte Carlo
General Physics and Astronomy FOS: Physical sciences 010402 general chemistry 01 natural sciences Settore FIS/03 - Fisica della Materia Condensed Matter - Strongly Correlated Electrons Carbon molecule Spin wave Physics - Chemical Physics 0103 physical sciences Molecule Singlet state Physical and Theoretical Chemistry Spin-½ Physics Chemical Physics (physics.chem-ph) 010304 chemical physics Strongly Correlated Electrons (cond-mat.str-el) Computational Physics (physics.comp-ph) 0104 chemical sciences Chemical bond Chemical physics Valence bond theory Condensed Matter::Strongly Correlated Electrons Valence electron Physics - Computational Physics |
| Zdroj: | The Journal of chemical physics. 153(16) |
| ISSN: | 1089-7690 |
| Popis: | 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. Recently, in order to explain the excitation spectrum of the carbon dimer, an unusual quadruple bond has been proposed. 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 technique, may open the way for understanding challenging complex systems containing atoms with large spins (e.g. transition metals). |
| Databáze: | OpenAIRE |
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