H+, LI+, AND NA+ AFFINITY STUDY OF N-2, P-2, AND THEIR ISOELECTRONIC SPECIES

摘要

We performed ab initio calculations for protonated P-2, N-2, NP, and their isoelectronic species, i.e., CO, CS, SiO, and SiS. The proton affinities at different sites were examined to characterize special properties of the second-row elements. To tune the acid strength, we also studied the Li+ and Na+ affinities for comparison. These systems are isovalent to acetylene and disilyne; their structural features such as linear or bent is of special interest. All calculations were performed by the GAUSSIAN 92 program using the 6-31G** basis set and the basis set at the Hartree-Fock and MP2(full) levels. Bent structures were found for XP(2)(+), CSH+, and SiSX (X = H+, Li+, Na+). (C) 1996 John Wiley & Sons, Inc. [References: 34]