An ab initio SCF-MO study of the weakly hydrogen bonded complexes CO…HF, CO…HCl, OC…HF and OC…HCl

Abstract

Large-scale gaussian orbital SCF-MO results are reported for the title molecules. R_e(X…H) and D_e(X…H) values are given, and in either case the complexes OC…HF and DC…HCl are more stable than the corresponding CO…HX complexes. The changes on electronic distribution on complex formation are discussed in terms of Mulliken population indices.