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Infrared Spectroscopy of Triatomics for Space Observation

Standards Information Network (Verlag)

1. Auflage
|
erschienen am 3. Januar 2019
|
236 Seiten

E-Book

PDF mit Adobe-DRM

Systemvoraussetzungen

978-1-119-57924-3 (ISBN)

Weitere Details | Weitere Ausgaben

Systemvoraussetzungen

This book is dedicated to the application of the different theoretical models described in Volume 1 to identify the near-, mid- and far-infrared spectra of linear and nonlinear triatomic molecules in gaseous phase or subjected to environmental constraints, useful for the study of environmental sciences, planetology and astrophysics. The Van Vleck contact transformation method, described in Volume 1, is applied in the calculation and analysis of IR transitions between vibration-rotation energy levels. The extended Lakhlifi-Dahoo substitution model is used in the framework of Liouville's formalism and the line profiles of triatomic molecules and their isotopologues subjected to environmental constraints are calculated by applying the cumulant expansion. The applications presented in this book show how interactions at the molecular level modify the infrared spectra of triatomics trapped in a nano-cage (substitution site of a rare gas matrix, clathrate, fullerene, zeolite) or adsorbed on a surface, and how these interactions may be used to identify the characteristics of the perturbing environment.

Auflage:	1. Auflage
Sprache:	Englisch
Verlagsort:	Newark \| USA
Verlagsgruppe:	John Wiley & Sons Inc
Zielgruppe:	Für Beruf und Forschung
Dateigröße:	5,55 MB
Schlagworte:	astronomy & astrophysics \| molecular spectroscopy \| Physik \| PHYSICS \| Astronomie u. Astrophysik
ISBN-13:	978-1-119-57924-3 (9781119579243)

weitere Ausgaben werden ermittelt

Pierre-Richard Dahoo is Professor at the University of Versailles St Quentin (UVSQ), researcher at LATMOS, UMR 8190 CNRS, Manager of the University Institute of Technology of Mantes-en-Yvelines and Program Manager of the Chair "Materials Simulation and Engineering" of the UVSQ in Versailles, France.

Azzedine Lakhlifi is Lecturer at the University of Franche-Comte, and researcher at UTINAM Institute, UMR 6213 CNRS, OSU THETA Franche-Comte Bourgogne, University Bourgogne Franche-Comte, Besancon, France.

Cover
Half-Title Page
Title Page
Copyright Page
Contents
Foreword
Preface
1. Symmetry of Triatomic Molecules
1.1. Introduction
1.2. The symmetry group of the Hamiltonian of a triatomic molecule
1.3. Symmetry of the nonlinear triatomic molecule (O3)
1.3.1. The nonlinear asymmetric molecule O3 ( 16O16O18O (668))
1.3.2. The nonlinear symmetric molecule O3 (16O16O16O (666))
1.3.3. Symmetry of eigenstates of a nonlinear molecule
1.4. Symmetry of the linear triatomic molecule (CO2)
1.4.1. The linear asymmetric molecule CO2 (16O12C18O (628))
1.4.2. The linear symmetric molecule CO2 (16O12C16O (626))
1.5. Selection rules
1.5.1. Symmetry of the eigenstates of a triatomic molecule taking into account the nuclei spins
2. Energy Levels of Triatomic Molecules in Gaseous Phase
2.1. Introduction
2.2. Vibrational-rotational movements of an isolated molecule
2.3. Vibrational movements of an isolated triatomic molecule
2.3.1. Nonlinear triatomic molecules
2.3.2. Linear triatomic molecules
2.3.3. Introduction of the perturbative Hamiltonians H1, H2, H3, .
2.3.4. Transitions between two vibrational levels: selection rules
2.4. Rotational movement of an isolated rigid molecule
2.4.1. Linear triatomic molecules
2.4.2. Symmetric top molecule
2.4.3. Nonlinear triatomic molecules
2.4.4. Transitions between rotational levels
2.5. Vibrational-rotational energy levels of an isolated triatomic molecule
2.6. Rovibrational transitions: selection rules
2.6.1. Dipole moment in terms of normal coordinates
2.7. Appendices
2.7.1. Rotational matrix
2.7.2. Perturbative Hamiltonians of vibration and vibration-rotation coupling
2.7.3. Components of the angular momentum J
2.7.4. Rotational Hamiltonian of a symmetric top
2.7.5. Elements of the rotational matrix
2.7.6. Vibrational anharmonic constants
3. Clathrate Nano-Cages
3.1. Introduction
3.2. Clathrate structures
3.3. Inclusion model of a triatomic molecule in a clathrate nano-cage
3.3.1. Inclusion model
3.3.2. Interaction potential energy
3.4. Thermodynamic model of clathrates
3.4.1. Occupation fractions and Langmuir constants
3.4.2. Determination of the Langmuir constants
3.4.3. Application to triatomic molecules
3.5. Infrared spectrum of a triatomic in clathrate matrix
3.5.1. Infrared absorption coefficient
3.5.2. Hamiltonian of the system and separation of movements
3.5.3. Vibrational motions
3.5.4. Orientational motion
3.5.5. Translational motion
3.5.6. Bar spectra
3.6. Application to the CO2 molecule
3.6.1. Vibrational motions
3.6.2. Orientational motion
3.6.3. Translational motion
3.6.4. Bar spectra
3.7. Appendices
3.7.1. Non-zero orientation matrix elements used to calculate the corrections to first-order perturbation energies
3.7.2. Correction to eigenenergies of the orientation Hamiltonian
3.7.3. Expressions of the vector components derivatives of the dipole moment with respect to the normal vibrational coordinates
3.7.4. Expressions of the orientational transition elements in the approximation of harmonic librators
4. Nano-Cages of Noble Gas Matrices
4.1. Introduction
4.2. The theoretical molecule-matrix model
4.2.1. Site inclusion model
4.2.2. 12-6 L-J potential
4.2.3. Site distortion
4.2.4. Coupling of the molecule-matrix system
4.2.5. Vibrational frequency displacements
4.2.6. The calculation of the orientational modes
4.2.7. Bar spectra and spectral profiles
4.3. Application to triatomic molecules
4.3.1. The triatomic molecule C3
4.3.2. The nonlinear triatomic molecule O3
4.4. Appendix: Program for determining the equilibrium configuration of an O3 molecule in a noble gas matrix nano-cage
5. Effect of Nano-Cages on Vibration
5.1. Introduction
5.2. The theoretical molecule-matrix model
5.3. Calculation of the shift of vibrational frequencies
5.3.1. Calculation principle
5.3.2. Application of the MAPLE program
5.4. Application to linear triatomic molecules
5.4.1. Experimental study of linear triatomic molecules (CO2, N2O)
5.4.2. Frequency shift calculation for degenerate mode v2
5.4.3. Calculation results for linear triatomic molecules (CO2, N2O)
5.5. Appendices
5.5.1. Transition from Cartesian coordinates to normal coordinates
5.5.2. MAPLE program for displacement/shifts of vibrational frequency modes of a CO2 molecule in a noble gas nano-cage matrix
6. Adsorption on a Graphite Substrate
6.1. Molecule adsorbed on a graphite substrate (1000) at low temperature
6.1.1. Astrophysical context
6.1.2. Molecule adsorbed onto a graphite substrate
6.1.3. Graphite substrate-molecule interaction energy
6.2. Adsorption observables at low temperature
6.2.1. Equilibrium configuration and potential energy surface
6.2.2. Adsorption energy
6.2.3. Diffusion constant
6.3. Interaction energy between two molecules
6.3.1. Electrostatic contribution
6.3.2. Induction contribution
6.3.3. Dispersion-repulsion contribution
6.4. Appendices
6.4.1. Expressions of action tensors
6.4.2. Multipolar moments and dipolar polarizability of a molecule relative to the fixed (absolute) reference frame
6.4.3. Code in the FORTRAN language for the calculation of the interaction potential energy between two molecules
Bibliography
Index
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