Theoretical study of electron transfer in bimolecular system of NH3 and H2O

Mulliken, NPA, MK and CHelpG population analyses have been accomplished at the level of NT2/6-31G(d,p) for the title system. The variations of four ki nds of charges on NH3 with intermolecular distance infer that electron tran sfers from NH3 to H2O. MK and CHelpG population analyses indicate more elec tron transfer than Mulliken and NPA ones. The atomic charges resulted from NM and CHelpG schemes infer that electron transfers from N in NH3 to H in H 2O, which confirms that this bimolecular complex possesses linear structure as H3N . . . HOH.