Dynamics of HO2+O3 reaction using a test DMBE potential energy surface: does it occur via oxygen or hydrogen atom abstraction?

Varandas, A. J. C.; Zhang, L.

doi:10.1016/j.cplett.2003.12.110

Cited by 36 publications

(36 citation statements)

References 30 publications

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“…Such a scarcity of electronic structure calculations on the full six-dimensional configuration space of HSO 2 has prompted us to model a global potential energy surface for the title species by using double many-body expansion (DMBE) theory. [19][20][21] This approach has been successfully applied to a wealth of triatomic systems (including all ground-state triatomic fragments of HSO 2 , namely, HO 2 , 22 SO 2 , 23 and HSO 4 ) as well as tetratomic (O 4 25,26 and HO 3 27 ) and even larger polyatomic (HO 4 28 and HO 5 29 ) systems. Of course, an alternative to the use of a global potential energy surface, would be to carry out dynamics studies where the latter is calculated on the fly (for a review see, e.g., ref.…”

Section: Introductionmentioning

confidence: 99%

Double many-body expansion potential energy surface for ground state HSO2

Ballester

Varandas

2005

Phys. Chem. Chem. Phys.

168

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A global potential energy surface is reported for the ground electronic state of HSO2 by using the double many-body expansion (DMBE) method. It employs realistic DMBE functions previously reported from accurate ab initio calculations (in some cases, fine tuned to spectroscopic data) for the triatomic fragments, and four-body energy terms that were modelled by fitting novel ab initio FVCAS/AVTZ calculations for the tetratomic system. In some cases, FVCAS/AVDZ energies have been employed after being scaled to FVCAS/AVTZ ones. To assess the role of the dynamical correlation, exploratory single-point Rayleigh-Schrödinger perturbation calculations have also been conducted at one stationary point. All reported calculations are compared with previous ab initio results for the title system. The potential energy surface predicts HOSO to be the most stable configuration, in good agreement with other theoretical data available in the literature. In turn, the HSO2 isomer with H bonded to S is described as a local minimum, which is stable with respect to the H + SO2 dissociation asymptote.

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Section: Introductionmentioning

confidence: 99%

Double many-body expansion potential energy surface for ground state HSO2

Ballester

Varandas

2005

Phys. Chem. Chem. Phys.

168

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“…This means that they are exothermic and exergonic. DH and DG for the channels (2), (4), (5), (7), (8), (10), and (12) are positive, which implies that they are endothermic and endergonic. Finally, the Se ?…”

Section: Topological Analysis Of Electronic Density On Irc Pathsmentioning

confidence: 89%

“…The roles and applications of ozone in chemical reactions are essential and important. The reaction of ozone with other species is one of the best investigated chemical reactions which have been reported in many researches published in the recent years [6][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of reaction mechanism for Se + O3

2010

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The reaction mechanism of Se ? O 3 on the singlet potential energy has been investigated at CCSD(T)/ 6-311??G(2df,2pd) level of theory based on the geometric parameters optimized at the B3LYP/6-311??G(3df, 3pd) level of theory. The calculated results show that the reactants are firstly associated into the adduct Se-O 3 with any intrinsic barrier. Subsequently, through a variety of transformations of isomer Se-O 3 , two kinds of products P 1 (SeO 3 (D 3h )) and P 2 (SeO ? 3 O 2 ) are obtained. The breakage and formation of the chemical bonds in the reaction have been studied by the topological analysis of electronic density. The topological analysis results show that the ring transitional structure region does not only occur in cis-OSeOO ? SeO 3 (C s ) process but also occur in SeO 3 (C s ) ? SeO 3 (D 3h ).

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“…Thus, reaction of ozone with another species is one of the best investigated chemical reactions reported in many research papers in the recent years [1][2][3][4][5][6][7]. Also the importance of non-covalent intermolecular interactions in many areas of contemporary chemical physics has been demonstrated in numerous studies of such systems [8].…”

Section: Introductionmentioning

confidence: 99%