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Lj, Wang; Sb, Woo; Em, Helmy

doi:10.1103/physreva.35.759

Cited by 29 publications

(19 citation statements)

References 16 publications

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“…The present calculation predicts a longer bond length and a larger bond angle than those in the gasphase obtained by Franck-Condon analysis of the photodetachment observation by Wang et al 23 ͑r e ϭ1.3415Ϯ0.03 Å and e ϭ112.6°Ϯ2.0°͒. However, comparison of the ozonide geometry obtained from the previous calculations 34 -36 and the present work finds reasonable agreement in many cases, especially for a bond angle.…”

Section: A the Ground States Of Ozone And Ozonide Anionsupporting

confidence: 73%

“…The O 3 Ϫ has not been observed by high resolution spectroscopic techniques although the frequencies of the 1 symmetric stretching and 2 bending bands have been fairly well determined in the gas-phase by photodissociation, 22 photodetachment, 23 and photoelectron 24 spectroscopy. The laser photoelectron work of Novick et al 24 and the photodetachment spectrum of Wang et al 23 also provided estimates of the equilibrium structure of O 3 Ϫ through Franck-Condon analysis. Much of the experimental work of this radical has been carried out in the rare gas matrices by Raman or infrared spectroscopy usually in the presence of cerium or sodium counterions.…”

Section: Introductionmentioning

confidence: 99%

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Study of low-lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method

Tsuneda

Nakano

Hirao

1995

The Journal of Chemical Physics

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Is Mo/ller-Plesset perturbation theory a convergent ab initio method?The geometry and relative energy of the seven low-lying electronic states of ozone and the ground state of ozonide anion have been determined in C 2v symmetry by the complete active space self-consistent field ͑CASSCF͒ and the multireference Mo "ller-Plesset perturbation ͑MRMP͒ methods. The results are compared with the photodetachment spectra of O 3Ϫ observed recently by Arnold et al. The theoretical electron affinity of ozone is 1.965 eV, which is 0.14 eV below the experimental result of 2.103 eV. The calculated adiabatic excitation energies ͑assignment of Arnold et al. in parentheses͒ of ozone are 3 A 2 0.90 eV ͑1.18 eV͒, 3 B 2 , 1.19 eV ͑1.30 eV͒, 3 B 1 , 1.18 eV ͑1.45 eV͒, 1 A 2 , 1.15 eV ͑ϳ1.6 eV͒, 1 B 1 , 1.65 eV ͑2.05 eV͒, and 1 B 2 , 3.77 eV ͑3.41 eV͒, respectively. Overall the present theory supports the assignment of Arnold et al. However, the simple considerations of geometry and energy are insufficient to determine a specific assignment of the 3 B 2 and 3 B 1 states. The dissociation energy of the ground state of ozone is computed to be 0.834 eV at the present level of theory. The present theory also predicts that none of the excited states lies below the ground state dissociation limit of O 3 .

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Section: A the Ground States Of Ozone And Ozonide Anionsupporting

confidence: 73%

Section: Introductionmentioning

confidence: 99%

Study of low-lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method

Tsuneda

Nakano

Hirao

1995

The Journal of Chemical Physics

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“…The photodetachment cross section of O À 3 was measured and approximated in the photon energy range from an energy close to EA to about 4.7 eV by Wang et al (1987) as…”

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confidence: 99%

Photochemistry of Ions at D-region Altitudes of the Ionosphere: A Review

Павлов

2013

Surv Geophys

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“…Comparison of ionization energies (IEs) and EAs of the O, Al, and Sc atoms along with the adiabatic EAs of O 2 and O 3 computed using both DFT and post‐HF methods to experimental data68–74 lends further support (see Table 1) for our choice of the BPW91 functional. The BPW91 values are generally somewhat closer to the experiment than the B3LYP and MP2 values.…”

Section: Computational Detailsmentioning

confidence: 67%

Density functional study of neutral and anionic AlO_n and ScO_n with high oxygen content

et al. 2011

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The electronic and geometrical structures of neutral and negatively charged AlO(5), AlO(6), AlO(7), AlO(8), AlO(9), AlO(10), AlO(11), AlO(12), AlO(15), AlO(16), and AlO(18) along with the corresponding series of ScO(n) and ScO n- oxides were investigated using density functional theory with generalized gradient approximation. We found that these species possess geometrically stable isomers for all values of n = 5-12, 15, 16, 18 and are thermodynamically stable for n = 5-7. The species with n = 16 are found to be octa-dioxides M(η(1)-O(2))(8) while the species with n = 15 and 18 are penta-ozonides (η(2)-O(3))M(η(1)-O(3))(4) and hexa-ozonides M(η(1)-O(3))(6), respectively. Geometrical configurations of a number of the lowest total energy states of Al and Sc oxides are different. Especially, drastic differences are found for the anion AlO n- and ScO n- pairs at n = 9, 10, and 11. The Sc-O bonds are longer than the Al-O bonds by ≈0.2 Å, which, in turn, slightly affects the corresponding interoxygen bond lengths. The charges on metal atoms are close to +2e in both Al series and to +1.5e in both Sc series. As an extra electron is delocalized over ligands in the presence of a large positive charge on the metal atom of the anions, the electron affinity (EA) of the neutrals along with the ionization energies of the anions are large and exceed the EAs of the halogen atoms in a number of cases.

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Laser photodetachment ofO3−

Cited by 29 publications

References 16 publications

Study of low-lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method

Study of low-lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method

Photochemistry of Ions at D-region Altitudes of the Ionosphere: A Review

Density functional study of neutral and anionic AlO_n and ScO_n with high oxygen content

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Laser photodetachment ofO3−

Cited by 29 publications

References 16 publications

Study of low-lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method

Study of low-lying electronic states of ozone by multireference Mo/ller–Plesset perturbation method

Photochemistry of Ions at D-region Altitudes of the Ionosphere: A Review

Density functional study of neutral and anionic AlOn and ScOn with high oxygen content

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Product

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Density functional study of neutral and anionic AlO_n and ScO_n with high oxygen content