Quantum mechanical investigation on the vibrational relaxation of HF in collisions with H atoms

We investigate the vibrational relaxation of HF(v=2-5) in collisions with H atoms by means of fully-quantum reactive scattering calculations. Our calculations are based on the global ab initio potential energy surface of Stark and Werner which includes…


Chapter 1: Vibrational Relaxation of HF(v) Molecules by H Atoms in the Hydrogen Fluoride Chemical Laser System
1.1 Introduction
1.2 Experimental Study of HF+H Vibrational Relaxation
1.3 Vibrational Relaxation of HF(v=3) by H atoms
1.3.1 Channel (1c)
1.3.2 Channel (1a)+(1b)
1.3.3 Channel (1a)+(1b)+(1c)
1.4 Vibrational Relaxation of HF(v=2,1) by H atoms
1.5 Discrepancies and Questions
Chapter 2: Potential Energy Surface
2.1 Ab initio Stark-Werner Potential Energy Surface (SW-PES)
Chapter 3: Treatment of the Dynamics
3.1 Coupled Schrödinger Equations and Basis Functions in Space and Bodyfixed Frames
3.2 Triatomic Parity and Definite Parity Basis
3.3 Diatomic Parity and Permutation Symmetry
3.4 Integral Cross Section, Cumulative Reaction Probabilities, State-to-state Rate Constants and Vibrational Relaxation Rate Constants
3.4.1 Integral Cross Section
3.4.2 State-to-state Rate Constants and Vibrational Relaxation Rate Constants
Chapter 4: Results and Discussions 4.1 Scattering Calculations
4.2 Comparison of Three Channels for Vibrational Relaxation of HF(v=3)
4.3 Comparison of Direct Inelastic and Exchange Inelastic Cross Sections
4.4 Comparison of Multi-quantum Transitions and Single-quantum Transitions
4.5 Final rotational State Populations
4.6 Removal Rate Constants and Cumulative Reaction Probabilities
4.7 Discussion and Conclusions
Chapter 5: The Role of van der Waals Resonance in the Vibrational Relaxation of HF in Collisions With H Atoms
5.1 Introduction
5.2 Scattering Calculations
5.3 Adiabatic Bender Model
5.4 Results
Chapter 6: Summary

Author: Tao, Liang

Source: University of Maryland

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