Abstract
Ab initio all‐electron quantum mechanical methods, including the Hartree–Fock (HF), second‐order perturbation theory, configuration interaction with single and double excitations (CISD), and coupled cluster with single and double excitations (CCSD) methods, have been applied to four arsenic clusters, diatomic As2, tetrahedral As4, cagelike As12 belonging to the D3d point group, and dodecahedral As20. Several basis sets were used. The double‐zeta plus polarization (DZP) includes both d and f polarization functions, while the triple‐zeta plus double polarization basis includes two sets of f functions on each atom. From the most reliable theoretical results, As12 is energetically lowest among the clusters considered, and As20 is energetically comparable to As4.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.