Abstract
The electronic structure of linear beryllium chains has been theoretically studied at an ab initio level. By using a CAS-SCF approach, geometries have been optimized and harmonic frequencies computed. The optimized geometries present almost equal bond lengths, while all the harmonic frequencies are real. This fact indicates the presence of a local minimum, at this level of theory, having a linear geometry. The energy splitting between the singlet ground state, (1)Σg, and the quasi-degenerated excited triplet, (3)Σu, has been computed at CAS-SCF and MR-CI level. It was found that the splitting goes exponentially to zero as the number of atoms in the chain is increased.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
