Authors : D. K. Jha

Volume/Issue : Volume 11 - 2026, Issue 4 - April

Google Scholar : https://tinyurl.com/4tbwmh45

Scribd : https://tinyurl.com/48p2wt8y

DOI : https://doi.org/10.38124/ijisrt/26apr179

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Abstract : The nature of metal-metal bonding in main-group elements remains a significant challenge for electronic structure theory. In this work, we present a comprehensive computational study of a binuclear beryllium complex, Be2C12N2H14, utilizing Density Functional Theory (DFT) and high-level DLPNO-CCSD(T) calculations. The complex features a remarkably short Be–Be bond of 1.884 Å. Natural Bond Orbital (NBO) and Energy Decomposition Analysis (EDA-NOCV) confirm a strong covalent σ-bond stabilized by significant electron correlation and electrostatic interactions. Topological analysis via the Quantum Theory of Atoms in Molecules (QTAIM) reveals the presence of non-nuclear attractors, characterizing a unique electron-trapping bonding environment. Time-Dependent DFT (TD-DFT) predicts an intense absorption peak at 399.8 nm, suggesting potential applications in optoelectronic materials.

Keywords : LOL, ELF, LED, EDA-NOCV, NBO, QTAIM, DFT, Be-Be Bond.

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