The Different Story of π Bonds |
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| Authors: | Marco Cappelletti Mirko Leccese Matteo Cococcioni Davide M. Proserpio Rocco Martinazzo |
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| Affiliation: | 1.Dip. Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano, Italy; (M.C.); (M.L.); (D.M.P.);2.Dip. Fisica, Università di Pavia, via Bassi 6, 27100 Pavia, Italy;3.Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, 443100 Samara, Russia;4.Institute of Molecular Science and Technologies (ISTM), Consiglio Nazionale delle Ricerche (CNR), v. Golgi 19, 20133 Milan, Italy |
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| 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 trans-bent 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 - and -bonds, numerically exact solutions of Hubbard Hamiltonians and first principles (density functional theory) investigations of an extended set of systems. |
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| Keywords: | multiple bonding, trans-bending, π distortivity, DFT, Hubbard |
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