Determination of structure and dynamics of the solvated bisulfide (HS-) ion by ab initio QMCF molecular dynamics.

摘要: The hydration structure of the bisulfide (HS−) ion in dilute aqueous solution was characterized by means an ab initio quantum mechanical charge field (QMCF) molecular dynamics simulation at Hartree−Fock level employing Dunning double-ζ plus polarization function (DZP) basis sets. An average H−S bond distance 1.35 A resulted from and a shell located 2.42 SHS−···Hw 3.97 HS− distances, respectively. At sulfur site, coordination number is 5.9 ± 1.1, while value for hydrogen site 9.2 1.6. calculated HHS−−SHS− stretching frequency 2752 cm−1 obtained QMCF MD good agreement with that reported Raman spectrum (2570 cm−1) only if scaling factor 0.89 applied. stability nondissociated reflected force constants 436.1 4.5 N/m determined HHS−···Ow bonds, weak structure-making effect hydrated results ...