Vibrational relaxation of highly excited HO2 in collisions with O2

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

doi:10.1016/j.cplett.2004.12.074

Cited by 2 publications

(1 citation statement)

References 33 publications

(42 reference statements)

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“…In fact, the QCT method has been widely used to study all kinds of dynamical problems for reaction systems involving three and four atoms [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43] over the decades and is becoming popular in studying the reaction dynamics of larger systems. [44][45][46][47][48][49] In the present work, we performed detailed QCT calculations on the 12-dimensional ab initio WSB surface 22 for the SiH 4 +H→ SiH 3 +H 2 reaction. Various dynamical quantities are obtained and reaction mechanisms are analyzed.…”

Section: Introductionmentioning

confidence: 99%

Quasiclassical trajectory study of the SiH4+H→SiH3+H2 reaction on a global ab initio potential energy surface

Wang

Sun

Bian

2008

The Journal of Chemical Physics

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The SiH 4 +H→ SiH 3 +H 2 reaction has been investigated by the quasiclassical trajectory ͑QCT͒ method on a recent global ab initio potential energy surface ͓M. Wang et al., J. Chem. Phys. 124, 234311 ͑2006͔͒. The integral cross section as a function of collision energy and thermal rate coefficient for the temperature range of 300-1600 K have been obtained. At the collision energy of 9.41 kcal/ mol, product energy distributions and rovibrational populations are explored in detail, and H 2 rotational state distributions show a clear evidence of two reaction mechanisms. One is the conventional rebound mechanism and the other is the stripping mechanism similar to what has recently been found in the reaction of CD 4 +H ͓J. P. Camden et al., J. Am. Chem. Soc. 127, 11898 ͑2005͔͒. The computed rate coefficients with the zero-point energy correction are in good agreement with the available experimental data.

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Section: Introductionmentioning

confidence: 99%

Quasiclassical trajectory study of the SiH4+H→SiH3+H2 reaction on a global ab initio potential energy surface

Wang

Sun

Bian

2008

The Journal of Chemical Physics

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Pressure effects on the relaxation of an excited hydrogen peroxyl radical in an Argon bath

Perry

Wagner

2017

Proceedings of the Combustion Institute

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Molecular dynamics simulations were used to study the effect of pressure on the vibrational deactivation of HO 2 embedded in an Ar bath gas at 800 K and at pressures ranging from 10 atm to 400 atm. The time dependent decay of vibrational energy is found to be poly-exponential for all of the simulated pressures. Plots of the relaxation rate constants as a function of density show deviation from the expected linear dependence at ~250 atm. A combinatorial multi-bath-gas collisional model suggests this deviation is due to the breakdown in the isolated binary collision approximation. Comparisons to studies with similar findings and additional considerations for understanding this behavior are discussed.

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Vibrational relaxation of highly excited HO2 in collisions with O2

Cited by 2 publications

References 33 publications

Quasiclassical trajectory study of the SiH4+H→SiH3+H2 reaction on a global ab initio potential energy surface

Quasiclassical trajectory study of the SiH4+H→SiH3+H2 reaction on a global ab initio potential energy surface

Pressure effects on the relaxation of an excited hydrogen peroxyl radical in an Argon bath

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