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2017 | Supplement | Buchkapitel

11. Bimolecular Reactions

verfasst von : Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts

Erschienen in: Applications of Quantum Dynamics in Chemistry

Verlag: Springer International Publishing

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Abstract

Another class of important elementary processes in chemistry are bimolecular processes, i.e. processes where two molecules collide and exchange energy, atoms or groups of atoms. Understanding these elementary processes at their most fundamental level is a challenging task of tremendous practical importance for industrial reasons, if the elementary process is the rate determining step of an important industrial chemical reaction.

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Vorheriges Kapitel Photodissociation Spectroscopy

Nächstes Kapitel Vibronic Coupling

\(R_1\) \(\in \) [0.6, 6.60], \(R_2\) \(\in \) [1.0, 9.80] a.u., 51, 81, and 31 functions are used for \(R_1\), \(R_2\), and \(\theta \), respectively.

\(R_2\) is the contracted degree of freedom and we used 12 single particle potentials (SPPs) for \(R_2\) and 7 also for \(\theta \). At the end, we have thus 84 terms in the fit (see Eq. (8.350z)) with three degrees of freedom. We used 16 iterations to improve the relevant region defined as the geometries corresponding to a potential energy below 4 eV above the minimum. This guarantees a root-mean-square (rms) error of 3.84 meV on the relevant region.

In Fig. 8.5 \(r_d\) and \(r_v\) correspond to \(R_2\) and \(R_1\), respectively.

The formula given for \({\vert \Delta (E) \vert }^2\) is valid only for a vanishing potential. In practice, \({\vert \Delta (E) \vert }^2\) is computed numerically by incorporating the tail of the potential.

The presence of the zero point energy of H\(_2\), which changes along the reaction coordinate, can also impact the process in a way that has no classical counterpart.

Here and for the following plot we are only interested in the \(t = 0\) figure. Hence do not press ‘enter’ to advance the wavepacket. Type ‘Ctrl C’ to exit.

Submit the command “ps -r” to check which jobs are still running.

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Titel: Bimolecular Reactions
verfasst von: Fabien Gatti
Benjamin Lasorne
Hans-Dieter Meyer
André Nauts
Verlag: Springer International Publishing
Buch: Applications of Quantum Dynamics in Chemistry
Print ISBN: 978-3-319-53921-8

Electronic ISBN: 978-3-319-53923-2

Copyright-Jahr: 2017
DOI: https://doi.org/10.1007/978-3-319-53923-2_11

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