Published in

American Chemical Society, The Journal of Physical Chemistry A, 33(118), p. 6664-6673, 2014

DOI: 10.1021/jp503145u

Links

Tools

Export citation

Search in Google Scholar

Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

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.