In this study, a theoretical investigation of traditional dihydrogen bonds and novel alkali–halogen bonds was performed in relation to the formation of NaH⋯HCF3 and NaH⋯HCCl3 binary and NaH⋯2(HCF3) and NaH⋯2(HCCl3) ternary ...

This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general ...

The chemical bond is the force that holds atoms together in a chemical compound. There are different bonds between atoms such as ionic, covalent (polar, nonpolar, coordinated) and metal. Moreover, there are others ...

En la formación de moléculas, iones y radicales los átomos se mantienen unidos por fuerzas de atracción llamadas enlaces. In the formation of molecules, ions and radicals atoms are held together by forces of attraction ...

The electronic structure and bonding nature of a series of intermetallic gold-lanthanide [Au(2)Ln] molecules, where Ln = Eu, Yb, Lu is predicted via the DFT and CASSCF/CASPT2 calculations. The 2c-2e bond model shows a good ...

The electronic structure and bonding nature of a series of intermetallic gold-lanthanide [Au(2)Ln] molecules, where Ln = Eu, Yb, Lu is predicted via the DFT and CASSCF/CASPT2 calculations. The 2c-2e bond model shows a good ...

In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N ...

In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X X lateral contacts affect the electrostatic or covalent nature of the X N ...