Quantum mechanics of the diatomic molecule / Christian G. Parigger and James O. Hornkohl.

Format:

Book

Author/Creator:

Parigger, Christian G., author.

O. Hornkohl, James, author.

Series:

IOP Series in Coherent Sources, Quantum Fundamentals, and Applications Series

Language:

English

Subjects (All):

Quantum theory.

Physical Description:

1 online resource (369 pages)

Edition:

Second edition.

Place of Publication:

Bristol, England : IOP Publishing, [2024]

Summary:

In this book, the authors describe how quantum mechanics can be used to predict and analyze diatomic molecule spectra in a gaseous state by discussing the calculation of their spectral line intensities. The book provides a comprehensive overview on diatomic molecule fundamentals before emphasising the applications of spectroscopy predictions in analysis of experimental data.

Contents:

Outline placeholder

0.1 First edition

0.2 Second edition

Reference

Acknowledgements

Author biographies

Christian G. Parigger

James O and Jeri Hornkohl

Chapter Primer on diatomic spectroscopy

1.1 Overview

1.2 Reversed angular momentum

1.3 Exact diatomic eigenfunction

1.4 Computation of diatomic spectra

References

Chapter Formal quantum mechanics of diatomic molecular spectroscopy

2.1 Introduction

2.2 Theory details

2.3 Results

2.3.1 Angular momentum commutators

2.3.2 Diatomic wave function

2.3.3 Selected diatomic spectra

2.4 Summary

Chapter Line strength computations

3.1 Introduction

3.2 Idealized computation of spectra

Chapter Framework of the Wigner-Witmer eigenfunction

Chapter Derivation of the Wigner-Witmer eigenfunction

5.1 Outline of the derivation

5.2 Time translation symmetry

5.3 Spatial translation symmetry

5.4 Two-body symmetry

5.5 Time and spatial translations together

5.6 Rotational symmetry

Chapter Diatomic formula inferred from the Wigner-Witmer eigenfunction

Chapter Hund's cases (a) and (b)

7.1 Introduction

7.2 Case (b) basis functions

7.3 Case (a) eigenfunctions

Chapter Basis set for the diatomic molecule

Chapter Angular momentum states of diatomic molecules

9.1 Introduction

9.2 The standard ∣JM〉 angular momentum representation

9.3 Rotations

9.4 Generators of coordinate transformations

Chapter Diatomic parity

10.1 Parity details

10.1.1 Parity is rotationally invariant

10.1.2 Spin is immune to the parity operator

10.1.3 Parity operates on Cartesian coordinates, not angles

10.1.4 Intrinsic parity and Λ doublets

10.1.5 Summary of parity details.

10.2 Parity designation

10.3 The parity operator

10.4 Parity and angular momentum

10.5 Diatomic parity

10.6 Λ doublets

Chapter The Condon and Shortley line strength

Chapter Hönl-London line-strength factors in Hund's Cases (a) and (b)

12.1 Case (a) basis functions

12.2 Case (b) basis functions

12.3 Mathematical properties of case (a) and case (b) basis functions

12.4 Diatomic parity operator

12.5 Hönl-London line-strength factors

12.6 Triple integral of three rotation matrix elements

12.7 Calculation of the Hönl-London line-strength factors for cases (a) and (b)

12.8 Hund's case (b) Hönl-London line-strength factors

12.9 The electronic-vibrational strength

Chapter Using the Morse potential in diatomic spectroscopy

13.1 Introduction

13.2 Morse eigenfunctions

13.2.1 Computation of Morse eigenfunctions

13.3 Morse eigenfunctions as a vibrational basis

Chapter Introduction to applications of diatomic spectroscopy

Chapter Computation of selected diatomic spectra

15.1 Introduction

15.2 Computation details

15.2.1 MATLAB scripts

15.3 Results

15.4 Discussion

Chapter Experimental arrangement for laser-plasma diagnosis

16.1 Spectroscopy

16.2 Shadowgraphy

16.3 Summary

Chapter Methylidyne, CH, cavity ring-down spectroscopy in a microwave plasma discharge

17.1 Introduction

17.2 Experiment details

17.3 Diatomic spectra computation details

17.4 Results and discussion

17.4.1 Methylidyne overview spectra

17.4.2 Emission- and cavity ring-down- spectra of the A-X and B-X bands

17.5 Conclusions

Chapter Cyanide, CN

18.1 Analysis of CO2 laser plasma

18.2 Analysis of CN in Nd:YAG laser plasma.

18.3 Spatially and temporally resolved CN spectra

18.3.1 Laser-beam focusing

18.3.2 Shadowgraphs

18.3.3 Raw CN spectra

18.3.4 Abel-inverted CN spectra

Chapter Cyanide molecular laser-induced breakdown spectroscopy with current databases

19.1 Introduction

19.2 Computation of diatomic spectra

19.2.1 Traditional simulation of diatomic molecular spectra

19.2.2 Line positions and strengths of diatomic spectra

19.3 Results

19.3.1 Analysis of the 0.033 nm spectral resolution data

19.3.2 Analysis of the 0.11 nm spectral resolution data

19.4 Discussion

Chapter Diatomic carbon, C2

20.1 Analysis of C2 in Nd:YAG laser-plasma

20.2 Detailed fitting of C2 spectra

20.3 Superposition spectra of hydrogen and carbon

Chapter Laser plasma carbon Swan bands fitting with current databases

21.1 Introduction

21.2 Experiment and analysis overview

21.3 Results

21.3.1 Analysis of Δv=−1 Swan spectra with NMT program and C2-Swan-lsf line strengths

21.3.2 Analysis of Δv=−1 Swan spectra with NMT program and ExoMol C2 line strengths

21.3.3 Swan spectra Δv=0,±1: ExoMol C2 and C2-Swan-lsf data comparisons

21.3.4 Laser-induced fluorescence and C2-Swan line strengths

21.4 Discussion

Chapter Aluminum monoxide, AlO

22.1 Laser-induced breakdown spectroscopy

22.2 Experimental details for AlO measurements

22.3 Selected results

Chapter AlO laser-plasma emission spectra analysis with current databases

23.1 Introduction

23.2 Experimental and analysis details

23.3 Results

23.3.1 Analysis with NMT program and ExoMol line strengths

23.3.2 ExoMol AlO and AlO-lsf data comparisons

23.4 Discussion

Chapter Hydroxyl, OH

References.

Chapter Hydroxyl laser-plasma emission spectra analysis with current databases

25.1 Summary for computation of line-strength data

25.1.1 Wigner-Witmer diatomic eigenfunction

25.1.2 Diatomic line position fitting algorithm

25.2 Hydroxyl analysis example

25.3 Analysis comparisons

Chapter OH laser-induced breakdown spectroscopy and shadowgraphy

26.1 Introduction

26.2 Experiment results

26.3 Summary

Chapter Titanium Monoxide, TiO

27.1 Introduction

27.2 Experiment

27.3 Results

Chapter Nitric Oxide, NO

28.1 Experimental details

28.2 Results

28.3 Comparison with overview spectra

Chapter Radial electron density measurements in laser plasma from Abel-inverted hydrogen Balmer beta line profiles

29.1 Introduction

29.2 Experimental details

29.3 Results

29.3.1 Spatially resolved line-of-sight spectra

29.3.2 Abel-inverted spectra

29.4 Discussion

Chapter Hypersonic imaging and emission spectroscopy of hydrogen and cyanide following laser-induced optical breakdown

30.1 Introduction

30.2 Shock waves

30.3 Electron density

30.3.1 Atomic carbon line interference

30.3.2 Line broadening and deconvolution

30.3.3 Computation of electron density

30.4 Molecular spectra analysis

30.5 Abel inversion

30.6 Results

30.6.1 Shadowgraphs

30.6.2 Emission spectra

30.6.3 Shock wave and plasma expansion

30.6.4 Electron density

30.6.5 Cyanide temperature

30.6.6 Abel inverted spectra

30.7 Discussion

Chapter

B.1 Angular momentum operators

B.2 Angular momentum commutators and rotation matrix elements

C.1 Boltzmann plots

C.2 Modified Boltzmann plot

D.1 Matrix elements of the Hamiltonian.

References

E.1 Introduction

E.2 Parity operator

E.3 Rotation operator and Wigner D-function

E.4 Parity of diatomic states

E.5 Parity in an algorithm for computing diatomic spectra

F.1 Introduction

F.2 CN (5,4) band spectra

F.3 Wigner-Witmer diatomic eigenfunction

F.4 Hund's basis functions

F.5 The upper Hamiltonian matrix for the (5,4) band

F.6 A diatomic line position fitting algorithm

F.7 Discussion

F.8 Conclusion

H.1 Introduction

H.2 Computation of a diatomic spectrum

H.3 Determination of the molecular parameters

H.4 Discussion

I.1 MorseFCF.for

I.2 MorseSubs.for

J.1 BESP.m

J.2 NMT.m

K.1 Abel-inversion programs

K.1.1 MixAnalysis.m

K.1.2 Expansion.m

K.2 Display of wavelength calibrated and sensitivity corrected data

K.3 Display of Abel inverted data

L.1 Introduction

L.2 Summary

L.2.1 Laser-plasma atomic and molecular spectroscopy

L.2.2 Molecular spectroscopy chapter and e-book

L.3 Discussion

Notes:

Description based on publisher supplied metadata and other sources.

Description based on print version record.

Includes bibliographical references.

ISBN:

9780750362061

0750362065

OCLC:

1460467377