화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.32, 6287-6298, 2014
A Unified Perspective on the Nature of Bonding in Pairwise Interatomic Interactions
Different classes of ground electronic state pairwise interatomic interactions are referenced to a single canonical potential using explicit transformations. These approaches have been applied to diatomic molecules N-2, CO, H-2(+), H-2, HF, LiH, Mg-2, Ca-2, O-2, the argon dimer, and one-dimensional cuts through multidimensional potentials of OC-HBr, OC-HF, OC-HCCH, OC-HCN, OC-HCl, OC-HI, OC-BrCl, and OC-Cl-2 using accurate semiempirically determined interatomic Rydberg Klein Rees (RKR) and morphed intermolecular potentials. Different bonding categories are represented in these systems, which vary from van der Waals, halogen bonding, and hydrogen bonding to strongly bound covalent molecules with binding energies covering 3 orders of magnitude from 84.5 to 89600.6 cm(-1) in ground state dissociation energies. Such approaches were then utilized to give a unified perspective on the nature of bonding in the whole range of diatomic and intermolecular interactions investigated.