Abstract
The 1, 4-dioxane and ammonia cluster system was studied by ab initio MO calculation, The geometrical structures of neutral cluster, ionic cluster and fragment ions have been optimized at different levels of the basis set, Calculated results showed that the stable equilibrium structure of the neutral cluster R(NH3)(2) is a complex in the form of R - HNH2 - HNH2. The equilibrium structure of the ionic cluster is very different in geometry from that of the neutral cluster. The results also revealed the significant difference between the two kinds of fragment ions and the corresponding neutral cluster.
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