The bond nature in beryllium dimer has been theoretically investigated using high-level ab initio methods. A series of ANO basis sets of increasing quality, going from sp to spdfghi contractions, has been employed, combined with HF, CAS-SCF, CISD and MRCI calculations with several different active spaces. The quality of these calculations has been checked by comparing the results with valence Full-CI calculations, performed with the same basis sets. It is shown that two quasi-degenerated partly-occupied orbitals play a crucial role in order to give a qualitatively correct description of the bond. Their nature is similar to the edge orbitals that give rise to the quasi-degenerated singlet-triplet states in longer beryllium chains.

Beryllium-Dimer: a Bond Based on Non-Dynamical Correlation

TENTI, Lorenzo;ANGELI, Celestino
2014

Abstract

The bond nature in beryllium dimer has been theoretically investigated using high-level ab initio methods. A series of ANO basis sets of increasing quality, going from sp to spdfghi contractions, has been employed, combined with HF, CAS-SCF, CISD and MRCI calculations with several different active spaces. The quality of these calculations has been checked by comparing the results with valence Full-CI calculations, performed with the same basis sets. It is shown that two quasi-degenerated partly-occupied orbitals play a crucial role in order to give a qualitatively correct description of the bond. Their nature is similar to the edge orbitals that give rise to the quasi-degenerated singlet-triplet states in longer beryllium chains.
2014
M. W., El Khatib; G. L., Bendazzoli; S., Evangelisti; W., Helal; T., Leininger; Tenti, Lorenzo; Angeli, Celestino
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/1980212
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