Unique bonding pattern and resulting bond stretch isomerism in Be32−

摘要: The bond-stretch isomers are characterized by a principal change in the bond-length with rest of molecule being unaltered. electronic structure regulates bond stretch isomerism phenomenon which has been investigated density functional theory, ab initio CASSCF, highly efficient n-electron valence state perturbation theory and multireference configuration interaction calculations. Two distinguished on different potential energy surfaces corresponding avoided crossing is also studied details. bonding pattern two analysed through adaptive natural partitioning analysis quantum atoms molecules analysis. bonds both primarily involve 2p orbitals, overlap face-to-face long-bond isomer. Whereas, in-plane π-bonding occurs at short-bond isomer leading to unusual bent bond. © 2015 Wiley Periodicals, Inc.