de
en
Close
Detailsuche
Bibliotheken
Projekt
Imprint
Privacy Policy
de
en
Close
Imprint
Privacy Policy
jump to main content
Search Details
Quicksearch:
OK
Result-List
Title
Title
Content
Content
Page
Page
Search the document
Theoretical molecular spectroscopy of the methyl radical / author: Ahmad Y. Adam. Wuppertal, August 2018
Content
Abstract
Contents
List of Figures
List of Tables
1 Introduction
1.1 Spectroscopy on Free Radicals
1.2 Free Radicals in Space
1.3 The Methyl Radical
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
2.4.3.1 Semi-rigid treatments
2.4.3.2 Large Amplitude Motions
2.5 TROVE
2.5.1 Potential Energy Function
2.5.2 The Kinetic Energy Operator
2.5.3 Basis Functions
2.5.4 Computational steps
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
4.4.1 General formulas
4.4.2 Computational details
4.4.3 The J=0-contraction
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
5.1 Introduction
5.2 Theory and Computational Details
5.2.1 Ab initio calculations
5.2.2 Raman transitions
5.3 Results
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