Ab initio studies of complexes of ozone with some positive ions

Snyder, G. Jeffrey; Sapse, Danielle

doi:10.1016/0009-2614(93)e1497-5

Cited by 10 publications

(6 citation statements)

References 6 publications

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“…basis of ab initio calculations for the adsorption of O 3 on a Li + centre. 18 Similar geometries have been proposed by Tsyganenko and coworkers for the Ti 4+ /O 3 adducts on TiO 2 7 and for Si-OH/O 3 hydrogen bonded complexes on silica. 4 On the basis of the structure represented in Scheme 1, the O 1 -O 2 bond is preferentially affected by the polarizing effect of the Mg 2+ centre.…”

Section: Resultssupporting

confidence: 71%

IR spectra of ozone adsorbed on MgO

Berlier

Yamamoto

Spoto

et al. 2002

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 71%

IR spectra of ozone adsorbed on MgO

Berlier

Yamamoto

Spoto

et al. 2002

Phys. Chem. Chem. Phys.

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“…There exist two possible planar structures ͑2a and 2e in Fig. 2͒ which were previously considered by Snyder et al 4 Nevertheless these structures are not minima in the PES at any level of theory. From Table IV we confirm that structure 2a is a transition state with one imaginary frequency ͑corre-sponding to the out-of-plane movement of Li ϩ ͒, and structure 2e yields two imaginary frequencies ͑one in the direction of motion of the Li ϩ out of the plane of the molecule and the other in the direction of motion of the Li ϩ in the plane of the molecule towards the oxygens to give structure 2a͒.…”

Section: B D 3h Ozone-li ؉ Complexesmentioning

confidence: 92%

“…This stability of theoretical predictions was absent in the earlier studies at the HF 8 or MP2 level. 9 Li ϩ complexes with both isomers of ozone have been studied theoretically only by Snyder et al 4 at HF and MP2 levels but some geometrical parameters were held frozen and they did not consider the Li ϩ association with the D 3h form over the plane of the molecule.…”

Section: Introductionmentioning

confidence: 99%

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Potential energy surfaces of C2v and D3h ozone complexes with Li+

Alcamı́

Cooper

Mó

et al. 1995

The Journal of Chemical Physics

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Articles you may be interested inOn the use of explicitly correlated treatment methods for the generation of accurate polyatomic -He/H2 interaction potential energy surfaces: The case of C3-He complex and generalization J. Chem. Phys. 141, 044308 (2014); 10.1063/1.4890729Ab initio potential energy surface and nearinfrared spectrum of the He-C2H2 complex Energy separation between the open (C 2v ) and closed (D 3h ) forms of ozone Ab initio molecular orbital calculations have been used to study the most important features of the potential energy surfaces corresponding to Li ϩ association to C 2v and D 3h ozone. For this purpose highly correlated techniques ͓CASSCF, QCISD, and QCISD͑T͔͒ have been used. Our results confirm that these highly correlated techniques are unavoidable in so far as a correct description of ozone-Li ϩ complexes is needed. Good agreement between CASSCF and QCI results is attained for C 2v ozone when the UHF function is taken as the reference function and triple excitations are considered in the QCI treatment. Results for D 3h ozone are in agreement only when a proper description of the correlation is included in the CASSCF treatment. Interactions with Li ϩ are stronger for open chain ozone than for the cyclic isomer. Thus on complex formation the energy gap between C 2v and D 3h ozone increases. There exist three structures which are predicted to lie very close in energy. The global energy minimum corresponds to an isomer in which the Li ϩ bridges both terminal oxygens, but other structures corresponding to the attachment of Li ϩ to one of the terminal oxygens and to an insertion of the Li ϩ in one of the O-O bonds, respectively, are about 1 kcal/mol less stable.

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“…1 In addition, previous ab initio calculations by Snyder and Sapse have shown that ion-dipole bonding of N 2 + to the central O atom with O 3 in a C 2V symmetry does not produce a stable structure. 2 Due to the potential importance of this reaction in atmospheric chemistry, the kinetics of the reaction of O 3 + with N 2 have been studied further in the AFRL variable temperature-selected ion flow tube (VT-SIFT) under thermalized conditions. This distinction is important as Cacace et al have noted that excited states may be generated in their experiments.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Reaction of O₃⁺ with N₂ and O₂ from 100 to 298 K

et al. 2002

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The kinetics of the reaction of O 3 + with N 2 and O 2 have been studied at 100 and 298 K in a variable temperatureselected ion flow tube (VT-SIFT). The rate constants for O 3 + reacting with N 2 measured in the VT-SIFT are slow, proceeding at <5 × 10 -13 cm 3 s -1 at both temperatures, in disagreement with recent measurements by Cacace et al. 1 of the total rate constant of ca. 1.7 × 10 -10 cm 3 s -1 at 298 K. However, a N 2 O 3 + intermediate postulated to be involved in the reaction has been observed at 100 K, in agreement with the previous experimental and theoretical results. Rate constants for the reaction of O 3 + with O 2 at 100 and 298 K have also been measured in the VT-SIFT. The O 2 reaction rate constants are 3.1 × 10 -10 and 2.9 × 10 -10 cm 3 s -1 at 100 and 298 K, respectively, which are ca. half of the Langevin collision rate constant. Discrepancies between the current results and those of Cacace et al. in regard to the rate constants measured and the N 2 O + product ions observed are discussed in light of newer data for the O 3 + chemistry and the contributions of excited-state species. [

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Ab initio studies of complexes of ozone with some positive ions

Cited by 10 publications

References 6 publications

IR spectra of ozone adsorbed on MgO

IR spectra of ozone adsorbed on MgO

Potential energy surfaces of C2v and D3h ozone complexes with Li+

Investigation of the Reaction of O₃⁺ with N₂ and O₂ from 100 to 298 K

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Ab initio studies of complexes of ozone with some positive ions

Cited by 10 publications

References 6 publications

IR spectra of ozone adsorbed on MgO

IR spectra of ozone adsorbed on MgO

Potential energy surfaces of C2v and D3h ozone complexes with Li+

Investigation of the Reaction of O3+ with N2 and O2 from 100 to 298 K

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Product

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Investigation of the Reaction of O₃⁺ with N₂ and O₂ from 100 to 298 K