Theoretical investigation of the coexistence of α and β-nitric acid trihydrates (NAT) molecular conformations

Natsheh, Anas Al; Mikkelsen, Kurt V.; Ruuskanen, Juhani

doi:10.1016/j.chemphys.2005.11.032

Cited by 8 publications

(3 citation statements)

References 27 publications

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“…The following cases can be distinguished: one hydrogen donor bond of H 2 O with respect to oxygen of HOIO and two hydrogen donor bonds of H 2 O with respect to the oxygen of another water molecule (HOIO_3wa, HOIO_3wb, HOIO_3wc, and HOIO_3wd), two hydrogen donor bonds of H 2 O with respect to oxygen of HOIO and one hydrogen donor bond of H 2 O with respect to the oxygen of another water molecule (HOIO_3we and HOIO_3wf), two hydrogen donor bonds of H 2 O with respect to oxygen of HOIO and two hydrogen donor bonds of H 2 O with respect to the oxygen of another water molecule (HOIO_3wg and HOIO_3wi), two hydrogen donor bonds of H 2 O with respect to oxygen of HOIO and one hydrogen donor bond of H 2 O with respect to the oxygen of another water molecule (HOIO_3wh). The same behavior was found with the most stable conformation [NAT-2 (β)] of trihydrate nitric acid obtained by Al Natsheh et al in comparison of our stable trihydrate iodous acid: a cyclic structure is held together by the same number, that is, four, of hydrogen bonds having an average length of 1.783 Å, while our average distance is computed to be 1.691 Å. The values of the bond lengths corresponding to the observed intermolecular interactions (H···O or I···O) are listed in Table S12 of the Supporting Information.…”

Section: Resultssupporting

confidence: 84%

Unraveling the Tropospheric Microhydration Processes of Iodous Acid HOIO

Taamalli

Khiri

Suliman

et al. 2019

ACS Earth Space Chem.

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The microhydration of iodous acid has been theoretically studied using the ωB97X-D/aug-cc-pVTZ level of theory. Two hydration processes have been examined considering the addition of either successive water molecules or water clusters with a number of water molecules from 1 to 4. The singlet potential energy surface exploration revealed four monohydrates, seven dihydrates, nine trihydrates, and ten tetrahydrates. The thermodynamic properties of the hydration reactions have been calculated at different levels of theory including density functional theory and coupled cluster calculations DK-CCSD(T) with the ANO-RCC-VQZP basis sets. Standard reaction enthalpy and standard Gibbs free reaction energy were computed. The temperature dependence of Δr G°(T) was evaluated for all studied aggregates over the temperature range of 200–400 K. The results showed that the hydrated forms of HOIO can exist in tropospheric conditions. Atmospheric implications in terms of assessing the molecular concentrations of HOIO and water aggregates are discussed.

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Section: Resultssupporting

confidence: 84%

Unraveling the Tropospheric Microhydration Processes of Iodous Acid HOIO

Taamalli

Khiri

Suliman

et al. 2019

ACS Earth Space Chem.

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“…Moreover, vibrational spectra can furnish information pertaining to the potential energy surface, in particular on the interaction between monomeric components, and can provide valuable information to be used in molecular dynamics simulations of condensed phases. [11][12][13] Whereas theoretical work on aggregates formed by either nitric acid or hydrochloric acid and a growing number of water molecules have been studied in the past, [14][15][16][17][18][19][20] we are not aware of similar publications concerning the ternary systems which make up the body of this investigation.…”

Section: Introductionmentioning

confidence: 99%

Clusters of atmospheric relevance: H2O/HCl/HNO3. Prediction of IR & MW spectra

Gómez

Gálvez

Mosteo

et al. 2010

Phys. Chem. Chem. Phys.

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Theoretical calculations at the B3LYP/aug-cc-pVQZ level are performed on ternary clusters of water, hydrogen chloride and nitric acid to predict their IR and MW spectra. The main IR spectral features and their changes in a set of 15 selected clusters are analyzed in terms of the different hydrogen bonding characteristics of the aggregates. The formation of these clusters in laboratory experiments and their possible identification based on their infrared and microwave spectral properties are discussed. Based on a calculation of the Gibbs free-energy of formation of the clusters from their monomers, the population distribution of the molecules at atmospherically relevant temperatures is evaluated, and the IR spectra of the composed mixture are predicted. The variations of specific spectral features with temperature are assessed, and the possible observation of these features is proposed as a means to detect the existence of these clusters, as well as an indication of the temperature of the corresponding atmospheric sample.

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“…Just as an illustration of the theoretical studies, the molecular dynamics calculations on NAT, 9 and ab initio papers on several nitric hydrates can be mentioned. [10][11][12][13] Also NAD and NAT's capacity to produce denitrification in the stratosphere has been explored. 14 In spite of all the extensive and long lasting work carried out, the direct in situ identification of NAT particles displaying a water to nitric acid ratio of 3 : 1 in PSCs has only been reported recently.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of atmospheric clusters: HNO3–HCl–H2O

Gómez

Gálvez

Escribano

2009

Phys. Chem. Chem. Phys.

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Nitric acid, hydrochloric acid and water can form stable aggregates with atmospheric implications, for instance at the surface of polar stratospheric clouds. The structure, stability and chemical properties of these ternary complexes are studied by means of high level theoretical calculations (hybrid DFT B3LYP method along with aug-cc-pVQZ basis set). From the many possible systems that these molecules could form, only 15 are found to yield stable structures, well characterized by a minimum in their potential energy surfaces. These aggregates are studied in detail. They can be collected in three families, according to the role played by each species in the different hydrogen bonding links that result and provide the basis for the stabilization of the clusters. Water and HCl can be H-donors to almost every O atom of HNO(3), which in turn can donate its H atom to the other two molecules. Two special cases are found, one in which H(2)O plays a central role, and another with a three-dimensional structure, in contrast to the basically planar frame of the other clusters. Bonding properties are investigated for the whole series using AIM methods. The elongation of the H-Cl bond as a consequence of the aggregate creation is inspected in detail, as it may provide a clue to the lability of this molecule with implications in atmospheric processes. The Gibbs free energy calculated for these clusters shows that some of them could form spontaneously in the range of temperatures of the stratosphere.

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Theoretical investigation of the coexistence of α and β-nitric acid trihydrates (NAT) molecular conformations

Cited by 8 publications

References 27 publications

Unraveling the Tropospheric Microhydration Processes of Iodous Acid HOIO

Unraveling the Tropospheric Microhydration Processes of Iodous Acid HOIO

Clusters of atmospheric relevance: H2O/HCl/HNO3. Prediction of IR & MW spectra

Theoretical study of atmospheric clusters: HNO3–HCl–H2O

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