Facet shapes and thermo-stabilities of H2SO4•HNO3 hydrates involved in polar stratospheric clouds
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2782-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2782-2 | ||
| 245 | 0 | 0 | |a Facet shapes and thermo-stabilities of H2SO4•HNO3 hydrates involved in polar stratospheric clouds |h [Elektronische Daten] |c [Marian Verdes, Miguel Paniagua] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a B3LYP/aug-cc-pVTZ |2 nationallicence | |
| 690 | 7 | |a IR spectra |2 nationallicence | |
| 690 | 7 | |a Harmonic frequencies |2 nationallicence | |
| 690 | 7 | |a Structures |2 nationallicence | |
| 690 | 7 | |a Geometries |2 nationallicence | |
| 690 | 7 | |a Ice shapes |2 nationallicence | |
| 690 | 7 | |a Ice crystals |2 nationallicence | |
| 690 | 7 | |a Internal parameters |2 nationallicence | |
| 690 | 7 | |a Inter parameters |2 nationallicence | |
| 690 | 7 | |a Thermochemistry |2 nationallicence | |
| 690 | 7 | |a Thermostability |2 nationallicence | |
| 690 | 7 | |a Polar Stratospheric Clouds: PSCs |2 nationallicence | |
| 690 | 7 | |a Sulfuric acid hydrates |2 nationallicence | |
| 690 | 7 | |a Nitric acid hydrates |2 nationallicence | |
| 690 | 7 | |a Hydrates |2 nationallicence | |
| 690 | 7 | |a Cooling constant |2 nationallicence | |
| 690 | 7 | |a Gibbs free energy |2 nationallicence | |
| 690 | 7 | |a Electronic energy |2 nationallicence | |
| 690 | 7 | |a Relative Gibbs free energy |2 nationallicence | |
| 690 | 7 | |a Nitric acid |2 nationallicence | |
| 690 | 7 | |a Sulfuric acid |2 nationallicence | |
| 690 | 7 | |a Water hydrates |2 nationallicence | |
| 690 | 7 | |a Hexagonal crystals |2 nationallicence | |
| 690 | 7 | |a Pentagonal crystals |2 nationallicence | |
| 690 | 7 | |a Corone crystals |2 nationallicence | |
| 690 | 7 | |a Spherical crystals |2 nationallicence | |
| 690 | 7 | |a STS |2 nationallicence | |
| 690 | 7 | |a Supercooled Ternary solution |2 nationallicence | |
| 700 | 1 | |a Verdes |D Marian |u Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain |4 aut | |
| 700 | 1 | |a Paniagua |D Miguel |u Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-9 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2782-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2782-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Verdes |D Marian |u Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Paniagua |D Miguel |u Departamento de Química Física Aplicada, Facultad de Ciencias, C-14, Universidad Autónoma de Madrid, Cantoblanco, E-28049, Madrid, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-9 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||