Classical Trajectory Methods

Bunker, Don L.

doi:10.1016/b978-0-12-460810-8.50012-9

Cited by 168 publications

(99 citation statements)

References 45 publications

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“…The use of QCT methods in reaction dynamics has been extensively described in the literature, [30][31][32] and hence only the details of relevance for the present study will be given. Assuming a thermalized rovibrational distribution for the NH reactant molecule, the rate constant for N 2 + H formation can be determined from the general expression where g e ) 1/6 is the electronic degeneracy factor, k B the Boltzmann constant, E Vj the rovibrational energy of the (V,j) level, Q vr the rovibrational partition function, µ N+NH the reduced mass of the reactants, and σ(E tr ,V,j) the reactive cross section.…”

Section: The N + Nh Reactionmentioning

confidence: 99%

“…Using the Monte Carlo method and the above sampling procedures, eq 5 resumes to calculate where N r is the number of reactive trajectories in a batch of N trajectories and b max the maximum impact parameter, which is optimized as described in the literature. [30][31][32] The 68% error in the rate constant is then given by Table 1 summarizes the calculated rate constants for the N + NH reaction. The calculations cover the range of temperatures 300 e T/K e 25000, with a total of 3000 trajectories being …”

Section: The N + Nh Reactionmentioning

confidence: 99%

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Unimolecular and Bimolecular Calculations for HN₂

et al. 2005

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Section: The N + Nh Reactionmentioning

confidence: 99%

Section: The N + Nh Reactionmentioning

confidence: 99%

Unimolecular and Bimolecular Calculations for HN₂

et al. 2005

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“…The methodology of quasiclassical trajectory simulations for atom-diatom reactions is well known 25,26 and does not require a detailed review. Briefly, the trajectories were propagated using a simple Runge-Kutta integration scheme employing a fixed time step size of 3.5 a.u.…”

Section: Classical Trajectory Simulationsmentioning

confidence: 99%

Chemical reaction dynamics of Rydberg atoms with neutral molecules: A comparison of molecular-beam and classical trajectory results for the H(n)+D2→HD+D(n′) reaction

Song

Dai

et al. 2005

The Journal of Chemical Physics

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Recent molecular-beam experiments have probed the dynamics of the Rydberg-atom reaction, H͑n͒ +D 2 → HD+D͑n͒ at low collision energies. It was discovered that the rotationally resolved product distribution was remarkably similar to a much more limited data set obtained at a single scattering angle for the ion-molecule reaction H + +D 2 → D + + HD. The equivalence of these two problems would be consistent with the Fermi-independent-collider model ͑electron acting as a spectator͒ and would provide an important new avenue for the study of ion-molecule reactions. In this work, we employ a classical trajectory calculation on the ion-molecule reaction to facilitate a more extensive comparison between the two systems. The trajectory simulations tend to confirm the equivalence of the ion+ molecule dynamics to that for the Rydberg-atom+ molecule system. The theory reproduces the close relationship of the two experimental observations made previously. However, some differences between the Rydberg-atom experiments and the trajectory simulations are seen when comparisons are made to a broader data set. In particular, the angular distribution of the differential cross section exhibits more asymmetry in the experiment than in the theory. The potential breakdown of the classical model is discussed. The role of the "spectator" Rydberg electron is addressed and several crucial issues for future theoretical work are brought out.

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“…2 ' However, when the Li atom is in its P state, the corresponding Land IT electronic states correspond to electron configurations \;' '," ... (4) (5) For C 2v approaches and large H-Li 2 separation, the lowest potential surface should be of 2A1 symmetry, with electron configuration (6) This configuration correlates for D~h geometries Li-H-Li with (7) 9 However, it must be noted that Companion found the lowest total 2 + . .…”

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Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

Siegbahn

1975

The Journal of Chemical Physics

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This is a Ubrar~ Circulating Cop~ which ma~ be borrowed for two wee~s. For -a personal retention cop~, call Tech. Info. Dioision, Ext. 5545 DISCLAIMER This document was prepared as an account of work sponsored by the United States Government. While this document is believed to contain correct information, neither the United States Government nor any agency thereof, nor the Regents of the University of California, nor any of their employees, makes any warranty, express or implied, or assumes any legal responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by its trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or the Regents of the University of California. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof or the Regents of the University of California.• ,.'w . oov . -+ ionic.H Li2 isseen to be much more gradual than was the case for FLi 2 • The electronic structure is described using a natural orbital analysis of the most important configurations in the wave function.

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Classical Trajectory Methods

Cited by 168 publications

References 45 publications

Unimolecular and Bimolecular Calculations for HN₂

Unimolecular and Bimolecular Calculations for HN₂

Chemical reaction dynamics of Rydberg atoms with neutral molecules: A comparison of molecular-beam and classical trajectory results for the H(n)+D2→HD+D(n′) reaction

Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

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Classical Trajectory Methods

Cited by 168 publications

References 45 publications

Unimolecular and Bimolecular Calculations for HN2

Unimolecular and Bimolecular Calculations for HN2

Chemical reaction dynamics of Rydberg atoms with neutral molecules: A comparison of molecular-beam and classical trajectory results for the H(n)+D2→HD+D(n′) reaction

Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

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Unimolecular and Bimolecular Calculations for HN₂

Unimolecular and Bimolecular Calculations for HN₂