Significance of water complexes in the atmosphere

Headrick, Jill E.; Vaida, Veronica

doi:10.1016/s1464-1917(01)00035-6

Cited by 14 publications

(19 citation statements)

References 36 publications

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“…For example, at sea level, where the water monomer number density is around 4.2 × 10 17 cm −3 , the number densities of H 2 O·(H 2 O), H 2 O·(H 2 O) 2 , H 2 O·(H 2 O) 3 are 1.9 × 10 14 cm −3 (or 7.6 × 10 −6 atm), 1.3 × 10 11 cm −3 (5.4 × 10 −9 atm), 6.8 × 10 9 cm −3 (2.8 × 10 −10 atm), respectively. Using a standard statistical thermodynamic approach, Headrick and Vaida [2001] have calculated altitude profiles (35 km) for water clusters up to the tetramer and, more interestingly, provided an outlook on how individual clustering equilibria are affected by temperature increases in a simulated global warming scenario (i.e., a uniform 2 K increase up to 35 km altitude). As expected, abundances of clusters with higher water numbers decreased with increasing altitude.…”

Section: Resultsmentioning

confidence: 99%

Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H₂O, CO₂, and N₂O

Lemke

Seward

2008

J. Geophys. Res.

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Section: Resultsmentioning

confidence: 99%

Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H₂O, CO₂, and N₂O

Lemke

Seward

2008

J. Geophys. Res.

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“…In the last two decades, different aspects concerning the formation of these clusters, and their effect on various physical and chemical processes occurring in the atmosphere, have attracted considerable interest. [1][2][3][4][5][6][7][8] This is not surprising, because there is a considerable amount of water in the atmosphere, especially in the troposphere.…”

Section: Introductionmentioning

confidence: 99%

Complexes and Clusters of Water Relevant to Atmospheric Chemistry: H₂O Complexes with Oxidants

Сенников¹,

Ignatov²,

Schrems³

2005

ChemPhysChem

100

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Experimental observations and data from quantum chemical calculations on complexes between water molecules and small, oxygen‐containing inorganic species that play an important role as oxidants in the atmosphere (O(1D), O(3P), O2(X3Σg), O2(b1Σg+), O3, HO, HOO, HOOO, and H2O2) are reviewed, with emphasis on their structure, hydrogen bonding, interaction energies, thermodynamic parameters, and infrared spectra. In recent years, weakly bound complexes containing water have increasingly attracted scientific attention. Water in all its phases is a major player in the absorption of solar and terrestrial radiation. Thus, complexes between water and other atmospheric species may have a perceivable influence on the radiative balance and contribute to the greenhouse effect, even though their concentrations are low. In addition, they can play an important role in the chemistry of the Earth's atmosphere, particularly in the oxidation of trace gases. Apart from gas‐phase complexes, the interactions of oxidants with ice surfaces have also received considerable advertency lately due to their importance in the chemistry of snow, ice clouds, and ice surfaces (e.g., ice shields in polar regions). In paleoclimate—respectively paleoenvironmental—studies, it is essential to understand the transfer processes from the atmosphere to the ice surface. Consequently, special attention is being paid here to the intercomparison of the properties of binary complexes and the complexes and clusters of more complicated compositions, including oxidants adsorbed on ice surfaces, where ice is considered a kind of large water cluster. Various facts concerning the chemistry of the Earth's atmosphere (concentration profiles and possible influence on radical reactions in the atmosphere) are discussed.

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“…[6][7][8] Most of the reactions involving the OH radical occur in aqueous environment or in small water aggregates that can act as catalysts in some atmospheric reactions. 9 The study of OH radical hydration is therefore very important because the oxidation mechanisms of organic molecules by aqueous OH will depend strongly on the structural and energetic properties of the hydrated radical. 10,11 Another relevant issue concerns the electronic properties of liquid water, where the adiabatic band gap of the liquid, which can be determined over thermochemical cycles involving the OH Ϫ defect state in water, depends on the OH radical hydration energy.…”

Section: Introductionmentioning

confidence: 99%

The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation

Couto

Guedes

Cabral

et al. 2003

The Journal of Chemical Physics

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The hydration of the hydroxyl OH radical has been investigated by microsolvation modeling and statistical mechanics Monte Carlo simulations. The microsolvation approach was based on density functional theory ͑DFT͒ calculations for OH-(H 2 O) 1-6 and (H 2 O) 1-7 clusters. The results from microsolvation indicate that the binding enthalpies of the OH radical and water molecule to small water clusters are similar. Monte Carlo simulations predict that the hydration enthalpy of the OH radical, ⌬ hyd H(OH,g), is Ϫ39.1 kJ mol Ϫ1. From this value we have estimated that the band gap of liquid water is 6.88 eV, which is in excellent agreement with the result of Coe et al. ͓J. Chem. Phys. 107, 6023 ͑1997͔͒. We have compared the structure of the hydrated OH solution with the structure of pure liquid water. The structural differences between the two systems reflect the strong role played by the OH radical as a proton donor in water. From sequential Monte Carlo/DFT calculations the dipole moment of the OH radical in liquid water is 2.2Ϯ0.1 D, which is ϳ33% above the experimental gas phase value ͑1.66 D͒.

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Significance of water complexes in the atmosphere

Cited by 14 publications

References 36 publications

Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H₂O, CO₂, and N₂O

Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H₂O, CO₂, and N₂O

Complexes and Clusters of Water Relevant to Atmospheric Chemistry: H₂O Complexes with Oxidants

The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation

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Significance of water complexes in the atmosphere

Cited by 14 publications

References 36 publications

Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H2O, CO2, and N2O

Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H2O, CO2, and N2O

Complexes and Clusters of Water Relevant to Atmospheric Chemistry: H2O Complexes with Oxidants

The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation

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Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H₂O, CO₂, and N₂O

Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H₂O, CO₂, and N₂O

Complexes and Clusters of Water Relevant to Atmospheric Chemistry: H₂O Complexes with Oxidants