We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to transbent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.

The Different Story of π-Bonds / M. Cappelletti, M. Leccese, M. Cococcioni, D.M. Proserpio, R. Martinazzo. - In: MOLECULES. - ISSN 1420-3049. - 26:13(2021), pp. 3805.1-3805.17. [10.3390/molecules26133805]

The Different Story of π-Bonds

M. Cappelletti
Primo
;
M. Leccese
Secondo
;
D.M. Proserpio;R. Martinazzo
2021

Abstract

We revisit “classical” issues in multiply bonded systems between main groups elements, namely the structural distortions that may occur at the multiple bonds and that lead, e.g., to transbent and bond-length alternated structures. The focus is on the role that orbital hybridization and electron correlation play in this context, here analyzed with the help of simple models for σ- and π-bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems.
multiple bonding; trans-bending; π distortivity; DFT; Hubbard
Settore CHIM/02 - Chimica Fisica
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/853621
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