Applications of the spur diffusion model to the radiation chemistry of aqueous solutions

Schwarz, Harold A.

doi:10.1021/j100726a047

Cited by 266 publications

(129 citation statements)

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“…They used the term of -spur‖ to characterize a cluster of reactive species. The first complete deterministic treatments of the radiolysis of water addressed specifically the evolution of the molecular yields as a function of the solute concentration [31]. This heterogeneity of the distribution of water decomposition products around the path of the particles (which is called the track) is reflected by the linear energy transfer (LET) value corresponding to the energy deposited by an ionizing particle in the medium per unit path length (LET = −dE/dx).…”

Section: Water Radiolysis: a Brief Historical Surveymentioning

confidence: 99%

Water Radiolysis: Influence of Oxide Surfaces on H2 Production under Ionizing Radiation

Caër

2011

Water

507

309

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Abstract:The radiolysis of water due to ionizing radiation results in the production of electrons, H  atoms,  OH radicals, H 3 O + ions and molecules (dihydrogen H 2 and hydrogen peroxide H 2 O 2 ). A brief history of the development of the understanding of water radiolysis is presented, with a focus on the H 2 production. This H 2 production is strongly modified at oxide surfaces. Different parameters accounting for this behavior are presented.

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Section: Water Radiolysis: a Brief Historical Surveymentioning

confidence: 99%

Water Radiolysis: Influence of Oxide Surfaces on H2 Production under Ionizing Radiation

Caër

2011

Water

507

309

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“…1 The simplest variant of such a model represents wavefunctions as a single antisymmetrized product of strongly orthogonal geminals ͑APSG͒. [2][3][4][5][6][7] Sometimes this model is referred to as separated electron pair ͑SEP͒ theory. [8][9][10][11][12] Most prior studies focused on the total amount of correlation energy recovered by the product of strongly orthogonal geminals.…”

Section: Introductionmentioning

confidence: 99%

Geminal model chemistry II. Perturbative corrections

Rassolov

Garashchuk

2004

The Journal of Chemical Physics

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We introduce and investigate a chemical model based on perturbative corrections to the product of singlet-type strongly orthogonal geminals wave function. Two specific points are addressed ͑i͒ Overall chemical accuracy of such a model with perturbative corrections at a leading order; ͑ii͒ Quality of strong orthogonality approximation of geminals in diverse chemical systems. We use the Epstein-Nesbet form of perturbation theory and show that its known shortcomings disappear when it is used with the reference Hamiltonian based on strongly orthogonal geminals. Application of this model to various chemical systems reveals that strongly orthogonal geminals are well suited for chemical models, with dispersion interactions between the geminals being the dominant effect missing in the reference wave functions.

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“…The effect of competition with spur reactions can be reasonably estimated by any of several variants of the continuum diffusion model. (12,(19)(20)(21) The computational effort of our task force will utilize a form of this model that has been modified to include the effects of high-solute concentrations.…”

Section: A Generalmentioning

confidence: 99%