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The developed approach provides a rigorous and convenient methodology for the numerical computation of NAC in the Kohn-Sham theory framework.Complex vibrational features of solvated hydronium ion, H3O+, in 3 μm enable us to look into the vibrational coupling among O-H stretching modes and other degrees of freedom. Two anharmonic coupling schemes have often been engaged to explain observed spectra coupling with the OH bending overtone, known as Fermi resonance (FR), has been proposed to account for the splitting of the OH stretch band at