A microwave spectral and ab initio investigation of O3H2O

Gillies, J. Z.; Gillies, C. W.; Suenram, R. D.; Lovas, Francis J.; Schmidt, Thomas; Cremer, Dieter

doi:10.1016/0022-2852(91)90020-b

Cited by 55 publications

(64 citation statements)

References 36 publications

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“…[51] The calculations indicate that three structures (Figures 6 a-c) are the stable forms of the H 2 O·O 3 complex. The most favorable structure (Figure 6 a) of H 2 O·O 3 has C s symmetry where the central oxygen atom of O 3 and all the atoms of H 2 O are located on the molecular C s plane (close to the structure found by Gillies et al [47] ). The dipole of H 2 O is oriented towards the central oxygen atom of O 3 .…”

Section: Complexes Of H 2 O With Ozonesupporting

confidence: 73%

“…It was found [47] that the structure of this complex in the gas phase (in a pulsed ultrasonic jet) has C s symmetry (close to the structure shown in Figure 6 a): The water molecule and the central oxygen atom of the ozone molecule are located in the symmetry plane of the complex, with the hydrogen atom of water directed to the terminal oxygen atom of ozone. Such a structure is characterized by the opposite directions of the dipole moments of two monomers leading to the conclusion that the dipoledipole electrostatic interaction gives the main contribution to the binding energy.…”

Section: Complexes Of H 2 O With Ozonementioning

confidence: 60%

“…The results of structure investigations for the H 2 O·O 3 complex obtained by the methods of gas-phase microwave spectroscopy [47] and low-temperature matrix isolation spectroscopy [48,49] were published almost simultaneously. It was found [47] that the structure of this complex in the gas phase (in a pulsed ultrasonic jet) has C s symmetry (close to the structure shown in Figure 6 a): The water molecule and the central oxygen atom of the ozone molecule are located in the symmetry plane of the complex, with the hydrogen atom of water directed to the terminal oxygen atom of ozone.…”

Section: Complexes Of H 2 O With Ozonementioning

confidence: 99%

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

Сенников¹,

Ignatov²,

Schrems³

2005

ChemPhysChem

101

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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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Section: Complexes Of H 2 O With Ozonesupporting

confidence: 73%

Section: Complexes Of H 2 O With Ozonementioning

confidence: 60%

Section: Complexes Of H 2 O With Ozonementioning

confidence: 99%

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

Сенников¹,

Ignatov²,

Schrems³

2005

ChemPhysChem

101

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“…This increase could be due to stronger absorption of radiation in the region between 350 and 470 nm by O 3 ·H 2 O complexes than by monomeric ozone (Frost and Vaida, 1995;Vaida, 2009;Vaida, 2011). These complexes have been detected experimentally (Schriver et al, 1990;Gillies et al, 1991;Tsuge et al, 2007). Limited information is available from matrix isolation studies about the UV spectra and photochemistry of the O 3 ·H 2 O complex (Leu, 1988;Jaeger, 1991;Dlugokencky and Ravishankara, 1992;King et al, 1994;Brasseur and Solomon, 1997;Langenberg and Schurath, 1999;Sennikov et al, 2005;Schriver et al, 1989).…”

Section: Pressure and Relative Humidity Effect On Omentioning

confidence: 99%

“…Measured binding energies of the O 3 ·H 2 O complex range from −0.7 to −2.4 kcal mol −1 (Gillies et al, 1991). This translates to an equilibrium Optical extinction measurements at various O 3 concentrations whose slope is the bsorption cross sections.…”

Section: Pressure and Relative Humidity Effect On Omentioning

confidence: 99%

Absolute ozone absorption cross section in the Huggins Chappuis minimum (350–470 nm) at 296 K

et al. 2011

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Abstract. We report the ozone absolute absorption cross section between 350-470 nm, the minimum between the Huggins and Chappuis bands, where the ozone cross section is less than 10 −22 cm 2 . Ozone spectra were acquired using an incoherent broadband cavity enhanced absorption spectrometer, with three channels centered at 365, 405, and 455 nm. The accuracy of the measured cross section is 4-30 %, with the greatest uncertainty near the minimum absorption at 375-390 nm. Previous measurements vary by more than an order of magnitude in this spectral region. The measurements reported here provide much greater spectral coverage than the most recent measurements. The effect of O 3 concentration and water vapor partial pressure were investigated, however there were no observable changes in the absorption spectrum most likely due to the low optical density of the complex.

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Jet-Cooled Rotational Spectra and Ab Initio Investigations of the Tetrahydropyran-Water System

et al. 1998

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A microwave spectral and ab initio investigation of O3H2O

Cited by 55 publications

References 36 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

Absolute ozone absorption cross section in the Huggins Chappuis minimum (350–470 nm) at 296 K

Jet-Cooled Rotational Spectra and Ab Initio Investigations of the Tetrahydropyran-Water System

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A microwave spectral and ab initio investigation of O3H2O

Cited by 55 publications

References 36 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

Absolute ozone absorption cross section in the Huggins Chappuis minimum (350–470 nm) at 296 K

Jet-Cooled Rotational Spectra and Ab Initio Investigations of the Tetrahydropyran-Water System

Contact Info

Product

Resources

About

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