Vibrational Analysis of Aqueous Sulfuric Acid: A Computational Study

摘要

Vibrational spectrum of aqueous sulfuric acid has been investigated theoretically by means of the first-principles molecular dynamics simulations employing the PBE functional for exchange-correlation functionals and norm-conserving pseudopotentials. For better understanding of vibrational features of aqueous sulfuric acid, we have also undertaken vibrational analyses on sulfuric acid and its hydrate using standard quantum chemical methods including the effects of anharmonicity. The combination of such calculations allows us to interpret complex vibrational features of aqueous sulfuric acid.