The three-center two-positron bond

Charry, Jorge; Moncada, Félix; Barborini, Matteo; Pedraza-González, Laura; Varella, Márcio T. do N.; Tkatchenko, Alexandre; Reyes, Andrés

doi:10.1039/d2sc04630j

Cited by 6 publications

(4 citation statements)

References 55 publications

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“…22 It seems reasonable to assume that its dual in the lithium diatomic series is the Li 2 − anion and an MC-QTAIM analysis may help to uncover the nature of bonding in this species. The three-center two-positron bonds are also worth considering in detail since, as emphasized by Reyes and coworkers, 49 these are linked to fundamental chemical concepts like σ-aromaticity/anti-aromaticity and pseudo-metallic character. In fact, the unequivocal discovery of any form of anti-matter aromaticity may extend the concept beyond purely electronic matter, which in itself is an intriguing possibility.…”

Section: Conclusion and Prospectsmentioning

confidence: 99%

“…22 Reyes and coworkers also proposed the first example of a multi-center two-positron bond through a detailed study of 2e + [H 3 3− ], which is a system composed of three hydride ions arranged in an equilateral triangle equilibrium geometry. 49 They did a detailed comparative study with H 3 + and Li 3 + , as representatives of the two-electron three-center bonds. Their analysis revealed that 2e + [H 3 3− ] indeed possess a two-positron three-center bond but from a quantitative viewpoint, it was demonstrated that 2e + [H 3 3− ] is much more similar to Li 3 + than H 3 + .…”

Section: Introductionmentioning

confidence: 99%

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On the nature of the two-positron bond: evidence for a novel bond type

Goli,

Bressanini,

Shahbazian

2023

Phys. Chem. Chem. Phys.

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Section: Conclusion and Prospectsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

On the nature of the two-positron bond: evidence for a novel bond type

Goli,

Bressanini,

Shahbazian

2023

Phys. Chem. Chem. Phys.

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“…the molecule would dissociate into H 2 and Ps 2 . Charry et al 9 showed that a distinct nonelectronic three-centre, two positron bond could be formed in a system containing two positrons and three hydride ions.…”

Section: Introductionmentioning

confidence: 99%

Many-body theory calculations of positronic-bonded molecular dianions

Cassidy,

Hofierka,

Cunningham

et al. 2024

The Journal of Chemical Physics

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The energetic stability of positron–dianion systems [A−; e+; A−] is studied via many-body theory, where A− includes H−, F−, Cl−, and the molecular anions (CN)− and (NCO)−. Specifically, the energy of the system as a function of ionic separation is determined by solving the Dyson equation for the positron in the field of the two anions using a positron–anion self-energy as constructed in Hofierka et al. [Nature 606, 688 (2022)] that accounts for correlations, including polarization, screening, and virtual-positronium formation. Calculations are performed for a positron interacting with H22−, F22−, and Cl22− and are found to be in good agreement with previous theory. In particular, we confirm the presence of two minima in the potential energy of the [H−; e+; H−] system with respect to ionic separation: a positronically bonded [H−; e+; H−] local minimum at ionic separations r ∼ 3.4 Å and a global minimum at smaller ionic separations r ≲ 1.6 Å that gives overall instability of the system with respect to dissociation into a H2 molecule and a positronium negative ion, Ps−. The first predictions are made for positronic bonding in dianions consisting of molecular anionic fragments, specifically for (CN)22− and (NCO)22−. In all cases, we find that the molecules formed by the creation of a positronic bond are stable relative to dissociation into A− and e+A− (positron bound to a single anion), with bond energies on the order of 1 eV and bond lengths on the order of several ångstroms.

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“…Por meio da metodologia APMO, foi possível prever a existência de novas espécies positrônicas, especificamente a formação de ligações covalentes positrônicas entre dois ânions atômicos [36,37], possibilidade corroborada por estudos subsequentes [38][39][40]. Essas previsões motivaram novos estudos computacionais, que apontaram a estabilidade de moléculas positrônicas ainda mais complexas, nas quais mais de um pósitron está envolvido na ligação [41][42][43]. Esta Tese investiga moléculas positrônicas neutras, formadas pela adição de átomos de Ps a moléculas neutras, motivada tanto por experimentos recentes quanto pela ambição de propor novos experimentos.…”

Section: Lista De Tabelasunclassified

Moléculas positrônicas neutras

Santana¹

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Gostaria de expressar minha sincera gratidão a todos que contribuíram para a realização desta trabalho.Em primeiro lugar, agradeço ao meu orientador e amigo, Márcio Teixeira do Nascimento Varella, pelo seu suporte, orientação e encorajamento constantes ao longo deste trabalho, principalmente nos momentos mais difíceis.Gostaria de agradecer especialmente à minha esposa Bruna, por seu amor, apoio incondicional e paciência ao longo de toda esta etapa. Sem sua compreensão e encorajamento, eu não teria conseguido superar os desafios e dificuldades deste projeto.Agradeço aos meus colegas do Grupo de Física Molecular e Modelagem, em especial ao Júlio César Ruivo, que me acompanha desde os tempos de graduação e ao Mateus Bergami, pelo forte laço de amizade que criamos.Agradeço, também, ao Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) pelo financiamento desta pesquisa.Agradeço ao centro de computação HPC-USP e ao CENAPAD-SP por todos os recursos computacionais disponibilizados para conclusão deste trabalho.Além disso, agradeço à minha família por seu amor, encorajamento e compreensão. Sem seu apoio constante, eu não teria conseguido chegar até aqui.Por fim, gostaria de agradecer ao IFUSP, bem como a todos os demais professores, funcionários e colaboradores que tornaram possível minha jornada acadêmica.

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The three-center two-positron bond

Abstract: Computational studies have shown that one or more positrons can stabilize two repelling atomic anions through the formation of two-center positronic bonds. In the present work, we study the energetic...

Cited by 6 publications

References 55 publications

On the nature of the two-positron bond: evidence for a novel bond type

On the nature of the two-positron bond: evidence for a novel bond type

Many-body theory calculations of positronic-bonded molecular dianions

Moléculas positrônicas neutras

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