Interatomic potentials laid at the heart of molecular physics. They are a bridge between the
spectroscopic and structural properties of molecular systems. In this paper, a century‐old …

A general definition of the Quantum Molecular Similarity Measure is reported. Particular
cases of this definition are discussed, drawing special attention to the new definition of …

Bond orders and valence indexes of atoms were calculated from ab initio wave functions
using the definition suggested by Mayer. Changes of these quantities were investigated …

The extended Hartree–Fock approximate correlation energy potential model recently
reported for diatomics has been improved to account for the Coulombic behaviour at the …

We present a simple method for the derivation of two-body and three-body
dispersioncoefficients for in-crystal atoms from the knowledge of their dipole polarizability …

The ab initio VB study for the electronic structure of the C2 molecule in the ground state is
presented in this work. VB calculations involving 78 chemically relevant VB structures can …

The recently introduced set of the quadratic, two‐electron covalent and ionic valence indices
is used to investigate the bond‐breaking–bond‐forming (bb‐bf) process in an atom …

Calculations using the full configuration interaction and coupled cluster methods are
combined to yield a realistic curve for the helium dimer by extrapolation to the complete …

A detailed analysis of the photophysical behaviour of uranyl ion in aqueous solutions at
room temperature is given using literature data, together with results of new experimental …

Conclusion We have measured bimolecular quenching rate constants ke for interaction of
lanthanide ions with the 1, 9-biradical 2. The evidence so far suggests that spin exchange is …