A quasiclassical trajectory study of the collisional dissociation of H2 by He

Dove, John E.; Raynor, Susanne

doi:10.1016/0301-0104(78)85042-3

Cited by 45 publications

(24 citation statements)

References 25 publications

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“…In practice, the use of equations (12) and (13) is not as straightforward as the simplicity of the expressions might at first suggest. For mathematical convenience, the lower limit on the normalization integral, equation (5), has been put at -0o rather than zero (see [19] for further comments on this point); in other words, the model assumes there is an infinite reaction threshold, E 0--* 0o.…”

Section: The Monte Carlo Methodsmentioning

confidence: 98%

“…This expression has been used to generate equilibrium results for comparison with those obtained from the application of equations (12) and (13).…”

Section: The Monte Carlo Methodsmentioning

confidence: 99%

“…Equations (12) and (13), therefore, provide a prescription for generating random single collision energy jumps in a diatomic molecule. To show that the results from these expressions are consistent with those obtainable from the original continuous distributions, we can, for example, calculate the average energy transfer per deactivating collision …”

Section: The Monte Carlo Methodsmentioning

confidence: 99%

“…Immediately following the shock, the molecules were assumed to be in translational but not in vibrational equilibrium. At this point each diatom was subjected to a sequence of random energy jumps, normally about 300, each generated by either equation (12) or (13) ; each jump corresponding to a collision. If during the sequence of jumps the vibrational energy of a molecule went above E0, the molecule was considered to have decomposed and was removed from the system.…”

Section: The Monte Carlo Methodsmentioning

confidence: 99%

“…a gaussian, or individual values for the various q(E, E') are computed using the classical trajectory technique [11]. Alternatively, the classical trajectory method can be used to determine decomposition cross-sections for diatoms in specific energy states [12]. A rate constant is then obtained by weighting the cross-sections with appropriate thermal energy distributions.…”

Section: [2 + (7/kt)]mentioning

confidence: 99%

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A Monte Carlo study of energy transfer in thermal unimolecular reactions: an application to diatomic dissociation

Stace

1979

Molecular Physics

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The Monte Carlo method has been used to develop a model that stimulates the low pressure, non-equilibrium unimolecular decomposition of a diatomic molecule. Through the inversion of a simple exponential transition probability function, expressions have been derived for generating random energy jumps. These energy jumps correspond to energy transitions induced through single collision events in an unspecified heat bath gas. A version of the model involving only vibrational energy jumps, reproduces the rate constants calculated from a corresponding analytical solution. For a more realistic model, involving rotational and vibrational energy jumps, the results indicate, that when vibrational energy transfer is inefficient, those molecules that dissociate are rotationally excited. Furthermore, the vibrational energy states of the non-reactive molecules are extensively depleted down to quite low energies, an effect that arises from dissociation through rotational excitation.

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Section: The Monte Carlo Methodsmentioning

confidence: 98%

“…This expression has been used to generate equilibrium results for comparison with those obtained from the application of equations (12) and (13).…”

Section: The Monte Carlo Methodsmentioning

confidence: 99%

Section: The Monte Carlo Methodsmentioning

confidence: 99%

Section: The Monte Carlo Methodsmentioning

confidence: 99%

Section: [2 + (7/kt)]mentioning

confidence: 99%

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A Monte Carlo study of energy transfer in thermal unimolecular reactions: an application to diatomic dissociation

Stace

1979

Molecular Physics

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A quasiclassical trajectory study of the collisional dissociation of H₂ by H atoms

Dove

Mandy

1986

Int J of Chemical Kinetics

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The collision induced dissociation of H, by H atoms was studied by quasiclassical trajectories using the Liu-Siegbahn-Truhlar-Horowitz potential energy surface. Dissociation cross sections were obtained for five highly internally excited initial states of H, for translational energies up to 100 kcal mol-'. Rate constants for dissociation out of these states were calculated for temperatures of 1000 to 10,000 K. Initial internal energy strongly enhances the probability of collisional dissociation, vibrational energy being more effective than rotational. The results are compared to those from a similar study of the H,-He system, and are discussed in relation to the respective potential energy surfaces. The implications for the kinetics of thermal dissociation are also considered.

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Vibrational relaxation and collision‐induced dissociation of xenon fluoride by neon

Wilkins

1989

Int J of Chemical Kinetics

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Rate coefficients were calculated for vibrational relaxation and collision-induced dissociation of ground state xenon fluoride in neon a t temperatures between 300 and 1000 K for each of nine vibrational levels. These coefficients were calculated using a pairwise additive potential energy surface, which consists of a Morse function for the XeF interaction and Lennard-Jones functions for the NeXe and NeF interactions. Rate coefficients are provided for both temperature and u-dependences. The vibrational relaxation and dissociation processes occur by multiquanta transitions. Dissociation can take place from all u-Ievels provided that the internal energy of the XeF molecule is close to the rotationless dissociation limit. The order of increase effectiveness of the various forms of energy in promoting dissociation in XeF was found to be translationrotation-vibration. At room temperature, neon atoms were found to be more efficient than helium atoms in the dissociation processes; helium atoms were found to be more efficient than neon atoms in the vibrational relaxation of XeF. Strong vibration-rotation coupling in both vibrational relaxation and in the dissociation processes is demonstrated.

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A quasiclassical trajectory study of the collisional dissociation of H2 by He

Cited by 45 publications

References 25 publications

A Monte Carlo study of energy transfer in thermal unimolecular reactions: an application to diatomic dissociation

A Monte Carlo study of energy transfer in thermal unimolecular reactions: an application to diatomic dissociation

A quasiclassical trajectory study of the collisional dissociation of H₂ by H atoms

Vibrational relaxation and collision‐induced dissociation of xenon fluoride by neon

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A quasiclassical trajectory study of the collisional dissociation of H2 by He

Cited by 45 publications

References 25 publications

A Monte Carlo study of energy transfer in thermal unimolecular reactions: an application to diatomic dissociation

A Monte Carlo study of energy transfer in thermal unimolecular reactions: an application to diatomic dissociation

A quasiclassical trajectory study of the collisional dissociation of H2 by H atoms

Vibrational relaxation and collision‐induced dissociation of xenon fluoride by neon

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Product

Resources

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A quasiclassical trajectory study of the collisional dissociation of H₂ by H atoms