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Bimolecular Reactions

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Applications of Quantum Dynamics in Chemistry

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 98))

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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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Notes

  1. 1.

    \(R_1\) \(\in \) [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.

  2. 2.

    \(R_2\) 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.

  3. 3.

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

  4. 4.

    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.

  5. 5.

    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.

  6. 6.

    Reprinted with permission from [8]. Copyright 1999, American Institute of Physics.

  7. 7.

    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.

  8. 8.

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

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Authors and Affiliations

  1. Institut des Sciences Moléculaires d’Orsay(ISMO), University of Paris-Sud, Orsay, Essonne, France

    Fabien Gatti

  2. Institute Charles Gerhardt, CNRS5253, Université de Montpellier, Montpellier, France

    Benjamin Lasorne

  3. Institute of Physical Chemistry, Theoretical Chemistry Group, University of Heidelberg, Heidelberg, Germany

    Hans-Dieter Meyer

  4. Faculté des Sciences, Ecole de Physique, and Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Louvain-la-Neuve, Belgium

    André Nauts

Authors
  1. Fabien Gatti
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  2. Benjamin Lasorne
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  3. Hans-Dieter Meyer
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  4. André Nauts
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Correspondence to Fabien Gatti .

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Gatti, F., Lasorne, B., Meyer, HD., Nauts, A. (2017). Bimolecular Reactions. In: Applications of Quantum Dynamics in Chemistry. Lecture Notes in Chemistry, vol 98. Springer, Cham. https://doi.org/10.1007/978-3-319-53923-2_11

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