The formation and dissociation of the ozone dication

Newson, Karl A.; Price, S. D.

doi:10.1016/0168-1176(96)04361-3

Cited by 12 publications

(2 citation statements)

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“…The symmetrical, linear OQCQO isoelectronic series 69 suggested the OQOQO 2+ cation, later identified in the gas phase. 70,71 The isoelectronic, asymmetrical AQBQC series 7 soon led to the synthesis of NBC 4À73 in solid Ca 3 Cl 2 CBN. Of the predicted species, NCC 3À , OCB 3À , OBC 3À or OBN 2À remain unknown, despite short calculated intramolecular distances.…”

Section: Multiply-bonded Main-group Speciesmentioning

confidence: 99%

Predicting new, simple inorganic species by quantum chemical calculations: some successes

Pyykkö

2012

Phys. Chem. Chem. Phys.

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A combination of ab initio calculations with the isoelectronic principle and chemical intuition is a useful way to predict new species. Some experimentally verified examples are (1) the transition-metal hydrides, MH(n) (n = 4-12), (2) new members of the multiply-bonded 2nd- or 3rd-period species A≡B, A=B=C, A=B=C=D or A≡B-C≡D, and A=B=C=D=E classes, the last-mentioned class including the cations N and OCNCO(+), (3) new members of the uranyl isoelectronic series, (4) actinyls where one of the oxygens is replaced by a 5d transition-metal (TM), (5) certain systems with noble-gas-noble-metal bonds, (6) the first argon compound HArF, (7) the cluster series of WAu(12), (8) TM-centred polyazide anions, (9) covalent molecules with a central -Zn-Zn- bond, (10) tetrahedral clusters of zinc and cadmium, (11) model systems for otherwise missing multiple bonds and (12) certain endohedral A@B systems. Further series of hypothetical species were used as a tool for developing recent sets of covalent radii, for studying the endohedral intermolecular interactions in A@B systems, or for finding examples of a 32-electron rule, corresponding to the well-known 8e- and 18e-rules. For obvious reasons, much of the molecular chemistry of the superheavy elements is based on studies of hypothetical model systems.

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Section: Multiply-bonded Main-group Speciesmentioning

confidence: 99%

Predicting new, simple inorganic species by quantum chemical calculations: some successes

Pyykkö

2012

Phys. Chem. Chem. Phys.

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] Dicationic electronic states are commonly thermodynamically unstable, lying at energies significantly above the asymptote for charge separation ͓for example Eq. ͑1͔͒,…”

Section: Introductionmentioning

confidence: 99%

Laser photofragmentation and collision-induced reactions of SiF22+ and SiF32+

Lee

Leone

Champkin

et al. 1997

The Journal of Chemical Physics

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Laser photofragmentation processes of the doubly charged ions SiF 2 2ϩ and SiF 3 2ϩ are studied at 1064, 532, and 355 nm. The observed photoproducts are compared with those of the reaction pathways induced by the collisions of these dications with the rare gases. Photodissociation, via absorption of a single photon occurs readily for both dications, and the photoion yields are dominated by the products of neutral-loss pathways: SiF 2ϩ from SiF 2 2ϩ and SiF 2 2ϩ from SiF 3 2ϩ . A minor contribution from photoinduced charge separation is also observed. For SiF 2 2ϩ , a neutral-loss pathway forming the atomic dication Si 2ϩ is also detected at higher photon energies. The excitation energy required for this fragmentation process is determined to be 2.2Ϯ0.2 eV. Collisions of SiF 2 2ϩ and SiF 3 2ϩ with He and Ne are also dominated by neutral-loss reactions. With the heavier rare gases, charge transfer is exothermic and dominates the product ion yield, although neutral-loss reactions still occur. Interpretation of the charge transfer results using Landau-Zener theory suggests that two electronic states of SiF 2 2ϩ , lying at 31.0Ϯ0.5 eV and 35.5Ϯ0.5 eV above the ground state of the neutral molecule, are present in the dication beam. Ab initio calculations reveal that SiF 3 2ϩ adopts an equilibrium geometry of C 2v symmetry with one elongated bond. Hence, electron capture by SiF 3 2ϩ results in the formation of SiF 3 ϩ in an energetically unfavorable conformation. By taking account of these geometry differences in the Landau-Zener algorithm, a satisfactory rationalization of the ion yields from the charge transfer reactions of SiF 3 2ϩ is achieved.

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Triatomic Molecules

Berkowitz

2015

Atomic and Molecular Photoabsorption

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The formation and dissociation of the ozone dication

Cited by 12 publications

References 20 publications

Predicting new, simple inorganic species by quantum chemical calculations: some successes

Predicting new, simple inorganic species by quantum chemical calculations: some successes

Laser photofragmentation and collision-induced reactions of SiF22+ and SiF32+

Triatomic Molecules

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