The electronic structure of weakly bound systems. II. NeX+ and ArX+(X = H2O, HCl, and HF) bimolecular cations

✍ Scribed by Gustavo E. López

• Publisher: John Wiley and Sons
• Year: 1995
• Tongue: English
• Weight: 669 KB
• Volume: 16
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540160612

✦ Synopsis

The theoretical framework developed and tested in our previous study of weakly bound systems is applied to a sequence of bimolecular cations: (Ne X I + and (ArX)', where X = HF, H,O, and HC1. The equilibrium structure, binding energies, and vibrational frequencies for this sequence of bimolecular cations are computed using several post-Hartree-Fock methods and triple zeta basis sets. In all cases, the absolute minima in the potential energy surface involves a hydrogen bond. The existence and stability of the aforementioned systems are established with binding energies ranging from 0.1 eV to 1.0 eV. The stability for the systems is explained in terms of the possible dissociative channels and changes in the electron density of the constituent monomers. Wiley & Sons, Inc.