Surface-hopping model for near-resonant electronic energy transfer

Steinfeld, J. I.; Sutton, D.

doi:10.1016/0009-2614(79)80242-0

Cited by 7 publications

(3 citation statements)

References 26 publications

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“…The Landau-Zener model has been successfully applied to a number of nonadiabatic systems involving excited species and near-resonant electronic-energy-transfer reactions, such as those involved in the chemical oxygen-iodine laser. 16 The classical trajectory method 14 can be used when a more exact treatment of electronically nonadiabatic processes is desired.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?

2009

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The rate of spin-surface crossing from the singlet to the triplet potential energy surface during methanol oxidation has been examined for classically spin-forbidden crossings. The Landau−Zener equation has been used to calculate the thermally-averaged spin transition probabilities for the nonadiabatic surface crossing reaction. Two active sites have been investigated: isolated vanadate species supported on silica (VO x /SiO2) and titania (VO x /TiO2). The results show that the rate of spin-surface crossing is much faster than the rate-limiting H-abstraction step on both active sites and is therefore not kinetically relevant.

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Section: Theoretical Methodsmentioning

confidence: 99%

Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?

2009

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“…In any averaging procedure that is always performed in real cases, one can replace the factor due to the interference effects, sin 2 ⌽, by its mean value, 1/2. In fact, the classical surface-hopping method and the calculation method of the nonadiabatic-transition rate constant in molecular collisions, in both of which the interference effects are ignored, have been applied to several systems with remarkable success [7][8][9]. Therefore, Eq.…”

Section: Rough Approximation Of Frequency Factormentioning

confidence: 98%

“…First, we use the Landau-Zener approximation [1,2] for the transition probability that a reactant crossing a seam results in a product [8,9,30]:…”

Section: Rough Approximation Of Frequency Factormentioning

confidence: 99%

Convenient expression of the rate constant for nonadiabatic transition

Okuno

Mashiko

2004

Int J of Quantum Chemistry

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ABSTRACT:We derived a convenient expression of the rate constant for nonadiabatic transitions, with the intention of making it possible and practical to calculate the rate constant. For this derivation, we first assume that the seam, at which the adiabatic potential energy surfaces of reactant and product electronic states exhibit an avoided crossing, corresponds to the dividing surface of the nonadiabatic transition. Second, we use the probability that a nonadiabatic transition occurs in the seam. Third, the partition function in the seam is described by the local profile of the adiabatic potential energy surfaces of both the reactant and product electronic states. The rate constant expression thus derived not only gives significant insight into understanding nonadiabatic transitions, but also makes it possible to obtain a rough estimate of the rate constant.

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Efficient production of electronically excited BiF(AO⁺) via collisions with NF(a¹Δ)

Herbelin

Klingberg

1984

Int J of Chemical Kinetics

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An efficient process for converting the energy stored in electronically excited NF(a'A) into blue-green BiF (A-X) band emissions has been discovered. Bismuth atoms are converted to BiF and then repeatedly pumped to the (AO') state in two steps via collisions with NF(a'A). A model has been formulated that predicts BiF emission intensities that are in excellent agreement with the observed values. Some of the rate coefficients required for this model are estimated by means of charge-transfer theories. The cyclic nature of this system, along with its other basic properties, suggests that it has a strong potential to be an efficient blue-green laser system.

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Surface-hopping model for near-resonant electronic energy transfer

Cited by 7 publications

References 26 publications

Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?

Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?

Convenient expression of the rate constant for nonadiabatic transition

Efficient production of electronically excited BiF(AO⁺) via collisions with NF(a¹Δ)

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Surface-hopping model for near-resonant electronic energy transfer

Cited by 7 publications

References 26 publications

Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?

Are Spin-Forbidden Crossings a Bottleneck in Methanol Oxidation?

Convenient expression of the rate constant for nonadiabatic transition

Efficient production of electronically excited BiF(AO+) via collisions with NF(a1Δ)

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Product

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Efficient production of electronically excited BiF(AO⁺) via collisions with NF(a¹Δ)