### Abstract

Inspired by Öhrn's electron nuclear dynamics (END), a new coherent-states dynamics (CSD) to study chemical reactions is presented. CSD exploits basic properties of coherent states (CS) sets to represent the electrons and nuclei in a reactive system, and advances the concept of quasi-classical CS to formulate quantum/classical treatments. An original feature in CSD is its systematic employment of different types of CS to address specific chemical problems; some of those CS have been created by this author. In that context, END is revisited and some modifications are suggested. A full CSD procedure to calculate chemical reaction properties (e.g. differential cross sections) is also introduced in conjunction with semiclassical techniques. Res.ults of simulations and properties calculations of the He^{+} C _{2}H_{4} and H^{+} + CO_{2} reactive systems at E_{Lab} = 30 eV are presented in comparison with experimental data. Current efforts in the CSD project (such as a CSD compute grid implementation and a CSD density-functional-theory formulation) are finally discussed.

Original language | English |
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Title of host publication | Computational Methods in Science and Engineering - Theory and Computation |

Subtitle of host publication | Old Problems and New Challenges, Lectures Presented at the Int. Conf. Computational Methods in Sci. Eng. 2007 ICCMSE 2007 |

Pages | 460-473 |

Number of pages | 14 |

Edition | 1 |

DOIs | |

State | Published - 2007 |

Event | 5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece Duration: Sep 25 2007 → Sep 30 2007 |

### Publication series

Name | AIP Conference Proceedings |
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Number | 1 |

Volume | 963 |

ISSN (Print) | 0094-243X |

ISSN (Electronic) | 1551-7616 |

### Conference

Conference | 5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 |
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Country | Greece |

City | Corfu |

Period | 09/25/07 → 09/30/07 |

### Keywords

- Coherent-states theory
- Electron nuclear dynamics
- Proton-molecule collisions
- Semiclassical theory

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## Cite this

*Computational Methods in Science and Engineering - Theory and Computation: Old Problems and New Challenges, Lectures Presented at the Int. Conf. Computational Methods in Sci. Eng. 2007 ICCMSE 2007*(1 ed., pp. 460-473). (AIP Conference Proceedings; Vol. 963, No. 1). https://doi.org/10.1063/1.2827028