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(c) 2000-2003 by Akira Miyoshi. All rights reserved.

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(c) 2000-2003 by Akira Miyoshi. All rights reserved.

Reaction Dynamics 2002 - lecture note

'Reaction Dynamics - Advanced Statistical Theory of Chemical Reactions' is a lecture for graduate course students covering the basic and advanced statistical theories for reaction dynamics and kinetics.

The author is happy to receive questions, comments and suggestions about the contents from students and teachers.

Lecture I.D. : | 773-55 |

Lecture Title : | Reaction Dynamics |

Semester : | 2nd half of the winter semester |

Day/Time : | Wednesdays, 10:15-11:55 |

Room : | #54 Lecture room (Bldg #5) of faculty of engineering |

Prerequisite : | 1) statistical thermodynamics (Physical Chemistry I and II) 2) reaction kinetics (Reaction Kinetics I) |

Grading/Evaluation : | by attendance and reports |

- Advanced Statistical Theory of Chemical Reactions

**Contents**

1. Introduction | |||

1.1 Statistical theory for canonical ensemble - review | |||

[Boltzmann statistics] [Partition function] [Chemical equilibrium] [Transition-state theory] | |||

1.2 Statistical theory for microcanonical ensemble | |||

[Multiplicity] [Density of states] | (Problem-1) | ||

2. Density of states for molecular motions | |||

2.1 Translational density of states | |||

[1-Dimentional (1-D) translation] [3-D translation] [3-D relative translation] | (Problem-2.1) | ||

2.2 Rotational density of states | |||

[Rotational motion] [1-D Rotator] [2-D Rotator] [3-D Rotator] [Summary] | |||

2.3 Vibrational density of states | |||

[Vibrational motion] [One vibrator]
[n_{ v} Vibrators] | (Problem-2.2) | ||

3. Prior distribution | |||

3.1 Rotational distribution and rotational sum | (Problem-3.1) | ||

[Rotational sum] | (Problem-3.2) | ||

3.2 Vibrational sum | |||

[Vibrational sum] | (Problem-3.3) | ||

3.3 Degeneracy of the electronic states | |||

[Atoms] [Linear molecules] [Non-linear molecules] | |||

3.4 Number of optical isomers and rotational symmetry number | |||

[Number of optical isomers] [Rotational distribution and nuclear spin statistics] | (Problem-3.4) | ||

4. Microscopic rate coefficients and unimolecular reactions | |||

4.1 Microscopic rate coefficients | |||

[k (E )] | (Problem-4.1) | ||

[k (E, J )] [Sum of states]
[Whitten-Rabinovich approximation] [Direct count] |
(Problem-4.2) | ||

4.2 Unimolecular reactions | |||

[Lindemann mechanism] [Troe's formula] | |||

4.3 RRKM Theory | |||

['Lindemann' to RRKM] [High-pressure limit] | (Problem-4.3) | ||

[Low-pressure limit] [Strong-collision RRKM] [Weak collision correction] | (Problem-4.4) |

**Schedule**

(1) | Dec. 11 | 2002 |

(2) | Dec. 18 | |

(3) | Jan. 8 | 2003 |

(4) | Jan. 15 | |

(5) | Jan 22 | |

(6) | Jan 29 |

**Deadline** for the submission of reports:
__Wed., Feb. 12, 2003__