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The melaminium cation can occur in three form: singly, doubly or triply protonated. The geometry and nonlinear optical properties (NLO) for all forms were computed by ab initio method. The restricted open Hartree–Fock (ROHF) computational method with 6-311+G basis set was used. Comprehensive studies of electronic and molecular structures have been performed.The theoretical vibrational frequencies...
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