Wang, Dequan: Reactive scattering for H - + H 2 and H + + H 2 and its isotopologues : classical versus quantum investigation. 2013
Inhalt
- Acknowledgemen
- Summary
- Zusammenfassung
- List of Symbols and Abbreviations
- Contents
- 1 Introduction
- 2 Classical mechanics
- 2.1 Specifying the initial parameters
- 2.2 The Monte Carlo method
- 2.3 The equations of motion
- 2.4 Initial conditions
- 2.5 The calculation of a single trajectory
- 2.6 Product analysis
- 2.7 Calculation of the reaction probability
- 2.8 Reaction cross section
- 2.9 Nonadiabatic multi-surface classical mechanics
- 3 Quantum mechanics
- 3.1 The wavepacket propagation
- 3.2 Time evolution
- 3.3 The A–BC system
- 3.4 The Hamiltonian of the 3-atomic system
- 3.5 Preparation of the initial wavepacket
- 3.6 Analysis of the propagated wavepacket
- 3.7 The cross section
- 4 H+3 and H−3 PES
- 5 Results
- 5.1 H+ + H2(v, j)
- 5.2 H− + H2(v, j)
- 5.3 H− + D2(v, j)
- 5.4 D− + H2(v, j)
- 5.5 D− + D2(v, j)
- 5.6 H− + HD(v, j) and D− + HD(v, j)
- 6 Appendix
- 6.1 Associated Legendre functions
- 6.2 Legendre polynomial
- 6.3 Fortran code for calculation of turning point and vibrational period of a diatomic molecule
- References