Quantum chemical study of atmospheric aggregates: HCl•HNO3•H2SO4.
HCl, HNO3 and H2SO4 are implicated in atmospheric processes in areas such as polar stratospheric clouds in the stratosphere. Ternary complexes of HCl, HNO3 and H2SO4 were investigated by ab initio calculations at B3LYP level of theory with aug-cc-pVTZ and aug-cc-pVQZ basis sets, taking into account basis set superposition error (BSSE). The results were assessed in terms of structures (five hexagonal cyclic structures and two quasi-pentagonal cyclic structures), inter-monomeric parameters (all ternary complexes built three hydrogen bonds), energetics (seven minima obtained), infrared harmonic vibrational frequencies (red shifting of complexes from monomers), and relative stability of complexes, which were favorable when the temperature decreases under stratospheric conditions, from 298 K to 188 K, and in concrete, at 210 K, 195 K and 188 K.
Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, 28049, Madrid, Spain, marian.verdes@uam.es.
Marian
M
Verdes
Miguel
M
Paniagua