Theoretical molecular spectroscopy of the methyl radical / author: Ahmad Y. Adam. Wuppertal, August 2018
Inhalt
- Abstract
- Contents
- List of Figures
- List of Tables
- 1 Introduction
- 2 Theoretical Foundations
- 2.1 The Molecular Schrödinger Equation
- 2.2 The Born–Oppenheimer Approximation
- 2.3 The Electronic Schrödinger Equation
- 2.4 The Nuclear Schrödinger Equation
- 2.4.1 Rigid-Rotor Harmonic Oscillator
- 2.4.2 Vibrational Pertrubation Theory
- 2.4.3 Variational Methods
- 2.5 TROVE
- 3 ESR – Hyperfine structure
- 3.1 Introduction
- 3.2 Computational Details
- 3.2.1 Electronic structure calculations
- 3.2.2 Nuclear Motion Calculations
- 3.2.3 Hyperfine Coupling Constant Expectation Values
- 3.3 Results
- 3.4 Discussion and Summary
- 4 Infrared Intensities
- 4.1 Introduction
- 4.2 The methyl radical quantum numbers
- 4.3 The dipole moment surface
- 4.4 The intensity simulations with TROVE
- 4.5 Results
- 4.5.1 Refinement of the potential energy surface
- 4.5.2 Basis set convergence and empirical adjustment of the vibrational band centers
- 4.5.3 Vibrational transition moments
- 4.5.4 Intensity simulations
- 4.6 Conclusion
- 5 Raman Intensities
- 6 Summary
- A How to obtain the Hyperfine Coupling Constant in MHz or Gauss from the ab initio spin density
- B Nuclear Spin Statistics for CH3
- Bibliography