Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study

摘要: A hybrid quantum-classical computational algorithm, which couples a density functional Hamiltonian to classical bath, is applied investigate symmetry breaking and the vibrational spectrum of [NO3]− in aqueous clusters. The nitrate ion was modeled using theory with Gaussian basis set; two different force fields for bath were investigated: TIP4P-FQ fluctuating charge TIP4P mean-field potentials. choice sets, functionals, field parameters has been validated by performing calculations on small complexes [NO3(H2O)n]− (n=1,2) at 0 K. We have found asymmetrical configurations, mostly Cs symmetry, characteristic lifetimes picosecond range molecular dynamics (MD) simulation [NO3 (H2O)124]− potential. states (DOS), computed calculating Fourier transform velocity autocorrelation function, shows distinctive peaks corresponding antisymmetric N–O...