caa a22 4500 605511209 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2782-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2782-2 Facet shapes and thermo-stabilities of H2SO4•HNO3 hydrates involved in polar stratospheric clouds [Elektronische Daten] [Marian Verdes, Miguel Paniagua] The nucleation, ice crystal shapes and thermodynamic stability of polar stratospheric clouds particles are interesting concerns owing to their implication in the ozone layer destruction. Some of these particles are formed by conformers of H2O, HNO3, and H2SO4. We carried out calculations using density functional theory (DFT) to obtain optimized structures. Several stable trimers are achieved —divided in two groups, one with HNO3 moiety, second with H2SO4 moiety— after pre-optimization at B3LYP/6-31G and subsequently optimization at B3LYP/aug-cc-pVTZ level of theory. For both most stable conformers five H2O molecules are added to their optimized trimers to calculate hydrated geometries. The OH stretching harmonic frequencies are provided for all aggregates. The zero-point energy correction (ZEPC), relative electronic energies (∆E), relative reaction Gibbs free energies ∆(∆G)k-relative, and cooling constant (K cooling ) are reported at three temperatures: 188K, 195K, and 210K. Shapes given in our calculations are compared with various experimental shapes as well as comparisons with their thermo-stabilities. Graphical Abstract Facet shapes and thermo-stabilities of H2SO4•HNO3 hydrates involved in polar stratospheric clouds. IR spectrum of WNS-1+5W structure and its circular facet Springer-Verlag Berlin Heidelberg, 2015 DFT nationallicence B3LYP/aug-cc-pVTZ nationallicence IR spectra nationallicence Harmonic frequencies nationallicence Structures nationallicence Geometries nationallicence Ice shapes nationallicence Ice crystals nationallicence Internal parameters nationallicence Inter parameters nationallicence Thermochemistry nationallicence Thermostability nationallicence Polar Stratospheric Clouds: PSCs nationallicence Sulfuric acid hydrates nationallicence Nitric acid hydrates nationallicence Hydrates nationallicence Cooling constant nationallicence Gibbs free energy nationallicence Electronic energy nationallicence Relative Gibbs free energy nationallicence Nitric acid nationallicence Sulfuric acid nationallicence Water hydrates nationallicence Hexagonal crystals nationallicence Pentagonal crystals nationallicence Corone crystals nationallicence Spherical crystals nationallicence STS nationallicence Supercooled Ternary solution nationallicence Verdes Marian Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain aut Paniagua Miguel Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-9 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2782-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2782-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Verdes Marian Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain aut NATIONALLICENCE 700 1- Paniagua Miguel Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-9 1610-2940 21:9<1 2015 21 894