Study Of Water Dimer (H₂O)₂ By Ab Initio Method And ABEEM/MM Model

Content: The water dimer is the archetype for aqueous hydrogen bonding. The investigations of water dimer have focused on the global minimum and essentially ignored the rest of the other stationary points. High level ab initio method and ABEEM/MM model and other water force field method were used to study the properties of the ten stationary point on the water dimer PES. Full geometry optimization of the ten water dimer structures were performed with the method mentioned above. Various properties of ten stationary points on the water dimer PES such as geometries, binding energies, stabilities, ABEEM charge distributions, dipole moments, have been also computed by the above method. Compared with the other force field method which applied in this paper, only ABEEM/MM model can obtain all ten stationary structures. The stationary order of the ten stationary structures calculated by ABEEM/MM model is agree very well with the high level ab initio method. The dipole moments of the ten stationary structure calculated through ABEEM charge distribution is also well relevant to those of the high level ab initio method. The reasonableness and the correctness and transferability of the parameters of ABEEM model has more validated test with the above results. The massiness foundation is also established for cognizing the middling and the biggish water cluster.