Ab initio molecular dynamics investigation of structural, dynamic and spectroscopic aspects of Se(VI) species in the aqueous environment

摘要: Microscopic investigation of solvation selenic acid (H2SeO4) in the aqueous environment has been carried out using Car-Parrinello molecular dynamics simulation technique. The species deprotonates to HSeO4(-) a few picoseconds owing its low pKa1 value -3.0. A dynamic equilibrium between and SeO4(2-), is observed qualitative agreement with reported pKa2 1.70. governing deprotonation mechanism structural evolutions system, particularly nature hydrogen bonding, their strengths lifetimes are investigated comprehensively. comparison vibrational spectra recorded gas phase provides further insights on interaction solute water. results good available experimental data other recent computational studies.