Microwave spectrum, structure and electric quadrupole coupling constants of HOCl

Mirri, A.M.; Scappini, F.; Cazzoli, G.

doi:10.1016/0022-2852(71)90107-x

Cited by 53 publications

(12 citation statements)

References 10 publications

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“…The four microwave transitions from (17 ) are reproduced with our parameters with experimental accuracy as well.…”

Section: Assignment Of Transitions and Ground State Parametersmentioning

confidence: 88%

“…As a consequence, HOCl spectra were studied extensively, (see, e.g., (4)(5)(6)(7)(8)(9)(10)) and its intramolecular force field was theoretically estimated (11)(12)(13)(14)(15). At the same time, there were only a few investigations devoted to analysis of the spectra of deuterated hypochlorous acid (4,(16)(17)(18). The infrared spectra of DOCl were recorded, for the first time, by Hedberg and Badger (4) at low resolution and later by Ashby (16) at medium resolution.…”

Section: Introductionmentioning

confidence: 99%

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High-Resolution Rotational Analysis of Deuterated Hypochlorous Acid: Ground State, (100), and (020) Vibrational States

Zheng¹,

Ulenikov

Bekhtereva

et al. 2001

Journal of Molecular Spectroscopy

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“…The four microwave transitions from (17 ) are reproduced with our parameters with experimental accuracy as well.…”

Section: Assignment Of Transitions and Ground State Parametersmentioning

confidence: 88%

Section: Introductionmentioning

confidence: 99%

High-Resolution Rotational Analysis of Deuterated Hypochlorous Acid: Ground State, (100), and (020) Vibrational States

Zheng¹,

Ulenikov

Bekhtereva

et al. 2001

Journal of Molecular Spectroscopy

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“…They determined the bent geometry of this molecule as r(OH)=0.974  0.02 Å, r(OCl) = 1.689 ± 0.006 Å and ∠HOCl = 104.78 degrees. Mirri et al [39] a little later refined this structure studying the rotational spectra of several isotopic variants of HClO. The geometric parameters found were r(OH)=0.975  0.003 Å, r(OCl) = 1.6895 ± 0.0035 Å and ∠HOCl = 102.48 ± 0.45 degrees.…”

Section: Hclo/hocl Isomersmentioning

confidence: 99%

“…Hirsch et al [47] performed MRD CI calculations with small basis sets on this species in 1977. They assumed a fixed geometry using the microwave determined values of Mirri et al [39] and calculated the enthalpy of formation of HClO among other properties. Depending on the reaction scheme used to calculate the enthalpy of formation, they obtained values ranging from -24.1 to -14.8 kcal/mol.…”

Section: Hclo/hocl Isomersmentioning

confidence: 99%

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

Ventura

Irving²,

Kieninger³

2018

Preprint

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Graphical abstract AbstractThe performance of a group of density functional methods of progressive complexity for the description of the ClO bond in a series of chlorine oxides was investigated. The simplest ClO radical species as well as the two isomeric structures XClO/ClOX for each X=H, Cl and O were studied using the PW91, TPSS, B3LYP, PBE0, M06, M06-2X, BMK and B2PLYP functionals. Geometry optimizations as well as reaction enthalpies and enthalpies of formation for each species were calculated using Pople basis sets and the (aug)-cc-pVnZ Dunning sets, with n=2-6. For the calculation of enthalpies of formation, atomization as well as isodesmic reactions were employed. Both the precision of the methods with respect to the increase of the basis sets, as well as their accuracy, were gauged by comparing the results with the more accurate CCSD(T) calculations, performed using the same basis sets as for the DFT methods. The results obtained employing composite chemical methods (G4, CBS-QB3 and W1BD) were also used for the comparisons, as well as the experimental results when they are available. The results obtained show that error compensation is the key for successful description of molecular properties (geometries and energies) by carefully selecting method and basis sets. In general, expansion of the one-electron basis set to the limit of completeness does not improve results at the DFT level, but just the opposite. The enthalpies of formation calculated at the CCSD(T)/aug-cc-pV6Z for the species considered are generally in agreement with experimental determinations, and the most accurate derived theoretically up to present. Different sources of error in the calculations are discussed in detail.

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“…Several papers have reported the measurement and analysis of the high-resolution spectra of HOCl (1)(2)(3)(4)(5) and DOCl (6,7) in order to provide an atlas of line positions and intensities useful for atmospheric and environmental applications. All three fundamental bands of HOCl and DOCl have been analyzed at high resolution.…”

Section: Introductionmentioning

confidence: 99%

The High-Resolution FTIR Spectrum of the ν1 Band of DOBr

Tan

Goh

2000

Journal of Molecular Spectroscopy

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Microwave spectrum, structure and electric quadrupole coupling constants of HOCl

Cited by 53 publications

References 10 publications

High-Resolution Rotational Analysis of Deuterated Hypochlorous Acid: Ground State, (100), and (020) Vibrational States

High-Resolution Rotational Analysis of Deuterated Hypochlorous Acid: Ground State, (100), and (020) Vibrational States

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

The High-Resolution FTIR Spectrum of the ν1 Band of DOBr

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