Double water and double ammonia proton complexations studied with ab initio and density functional theory methods

摘要

The geometries and energies for ihe double water and double ammonia proton complexations were computed using ab initio id Dl-T methods. The ab initio methods, HF, MP2, QCISD(D), Gl, and G2 were applied. Several different DFT methods d, nonlocal, exchange functional only, and local) were used. All of the studies were performed with the 6-311+ G(2d.2p). set. The DFT and ab initio results were compared with values generated by G2 compulations. The reliability of the prnputed values and the suitability of the DFT methods to reproduce G2 data were discussed. DFF methods which should be the to compute reliable results for similar molecular systems were suggested.