Infrared Measurements and Calculations on H<sub>2</sub>O·HO

Cooper, Paul D.; Kjaergaard, Henrik G.; Langford, Vaughan S.; McKinley, Allan J.; Quickenden, T. I.; Schofield, Daniel P.

doi:10.1021/ja034388k

Cited by 94 publications

(122 citation statements)

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“…[73][74][75][76][77][78][79][80][81] It was recognized in an early study [73] that H 2 O·HOC is characterized by C s symmetry and that it has two low-lying electronic states of A'' symmetry originating from two doubly degenerate 2 P states of OHC. When HOC approaches a water molecule, the C ¥v point group of the HOC radical is reduced to the C s symmetry of the complex, and the two degenerate components of the A'' states of the complex.…”

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confidence: 99%

“…Similarly, the planar C 2v HO-acceptor conformations (both 2 A' and 2 A'') are the transition states between two bent structures of C s symmetry. Recently, Langford et al [76] and Cooper et al [77] reexamined these possible conformations of this complex using higher levels of theory. It was found [77] that, in agreement with results reported by Xie and Schafer and Wang et al, [74,75] the global minimum at the QCISD/6-311 + + G(2d,2p) level is an HO-acceptor complex of .…”

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confidence: 99%

“…Recently, Langford et al [76] and Cooper et al [77] reexamined these possible conformations of this complex using higher levels of theory. It was found [77] that, in agreement with results reported by Xie and Schafer and Wang et al, [74,75] the global minimum at the QCISD/6-311 + + G(2d,2p) level is an HO-acceptor complex of . Figure 10 shows the geometry structures and the optimized geometry parameters of the true minima of the H 2 O·HOC complex.…”

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confidence: 99%

“…Figure 10 shows the geometry structures and the optimized geometry parameters of the true minima of the H 2 O·HOC complex. Since, in the paper of Cooper et al, [77] the optimized geometry parameters were not indicated in the figures, Figure 10 shows the geometry parameters, which were recalculated by us at the same level of theory.…”

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confidence: 99%

“…Cooper et al [77] have reexamined the infrared spectrum of the H 2 O·HOC complex in argon matrices at 11.5 AE 0.5 K and calculated the vibrational frequencies and band intensities of the complex. As a result of these measurements and calculations, a previously unassigned absorption band at 3442.1 cm À1 was assigned to the OH stretch in the OH radical bound to the water molecule.…”

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confidence: 99%

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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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confidence: 99%

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

Сенников¹,

Ignatov²,

Schrems³

2005

ChemPhysChem

100

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Matrix Isolation Spectroscopy in Atmospheric Chemistry – Structure and Reactions of Atmospherically Important Species

Karir

Viswanathan

2020

Encyclopedia of Analytical Chemistry

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Atmospheric chemistry has today grown from being a curiosity‐driven science to one that is necessity driven. A plethora of experimental and computational tools are used today to study the chemistry of our atmosphere, in an effort to preserving its health. In this article, we review the use of matrix isolation spectroscopy in the study of atmospheric processes. Most of the chemical reactions in the atmosphere are driven by light and hence photochemical studies of species present in the atmosphere are of great interest. Furthermore, atmospheric chemistry is also dominated by photochemically induced free radical chemistry, and hence techniques to study these reactive species must be resorted to. Matrix isolation spectroscopy is ideally suited for photochemical studies and for the study of reactive short‐lived species and has, therefore, been extensively used. In this article, we particularly discuss the chemistry and the role played by species such as OH ⋅ radicals, NO 3 radicals, and O 3 together with a variety of reactive species involving Br, F, and S. The use and chemistry of alternatives for chlorofluorocarbon s ( CFC s) are also discussed. As a result of the various studies, it has now become possible to understand the role of various species in the atmosphere and therefore to evolve administrative regulations that seek to preserve the health of the atmosphere.

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Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals

Apostolidou

2020

Advcd Theory and Sims

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The OH radical has remarkable features in aqueous environments. Studies of vibrational properties can uncover more information about this omnipresent radical. However, infrared spectra of the OH radical in water represent a challenging task. This work studies the OH ⋆ stretching vibration from the gas phase for OH ⋆-wn (w = water, n = 0-5) clusters to the bulk phase for OH ⋆-w31 via ab initio molecular dynamics (AIMD) simulations with B3LYP-D3 and the maximally localized Wannier function scheme. The infrared spectrum of pure liquid water reveals from an AIMD simulation with 32 water molecules a characteristic bulk phase. The OH ⋆ stretching vibration is continuously red-shifted from the gas phase to liquid water. This fact is supported by static DFT and RI-MP2 calculations. A comparison of Wannier and radical Voronoi tessellation spectra leads to the same result for all clusters, which implies the absence of delocalized electrons. Despite the use of van der Waals radii, the Voronoi approach is able to distinguish between strong and weak hydrogen bonds, emphasizing the flexibility of this approach toward different hydrogen bond types. The stretching vibration of the OH ⋆ in the gas phase appears as a doublet due to the coupling of rotation and stretching.

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Infrared Measurements and Calculations on H₂O·HO

Cited by 94 publications

References 12 publications

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

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

Matrix Isolation Spectroscopy in Atmospheric Chemistry – Structure and Reactions of Atmospherically Important Species

Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals

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Infrared Measurements and Calculations on H2O·HO

Cited by 94 publications

References 12 publications

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

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

Matrix Isolation Spectroscopy in Atmospheric Chemistry – Structure and Reactions of Atmospherically Important Species

Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals

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Infrared Measurements and Calculations on H₂O·HO

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

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