摘要
Mulliken, NPA, MK and CHelpG population analyses have been accomplished at the level of MP2/6-31G（d,p） for the title system. The variations of four kinds of charges on NH3 with intermolecular distance infer that electron transfers from NH3 to H2O. MK and CHelpG population analyses indicate more electron transfer than Mulliken and NPA ones. The atomic charges resulted from MK and CHelpG schemes infer that electron transfers from N in NH3 to H in H2O, which confirms that this bimolecular complex possesses linear structure as H3N…HOH.
Mulliken, NPA, MK and CHelpG population analyses have been accomplished at the level of MP2/6-31G(d,p) for the title system. The variations of four kinds of charges on NH_3 with intermolecular distance infer that electron transfers from NH_3 to H_2O. MK and CHelpG population analyses indicate more electron transfer than Mulliken and NPA ones. The atomic charges resulted from MK and CHelpG schemes infer that electron transfers from N in NH_3 to H in H_2O, which confirms that this bimolecular complex possesses linear structure as H_3N…HOH.
基金
the National Science Foundation (29773021) and Provisional Educational Foundation of Jiangsu (98KJB150001).
关键词
双分子体系
NH3
H2O
水分子
氨分子
电子转移反应
理论研究
bimolecular system of NH_3 and H_2O, electron transfer, MK and CHelpG charges, ab initio calculation
