Basic Molecular Spectroscopy (eBook)

Front Cover 1
Basic Molecular Spectroscopy 4
Table of Contents 8
Copyright Page 5
Dediction 3
Preface 6
Chapter 1. Introduction to BASIC 12
1.1 What is BASIC? 12
1.2 Why BASIC? 12
1.3 Programming in BASIC 13
1.4 The elements of BASIC 15
1.5 Different computers 23
1.6 References 24
Chapter 2. The quantum treatment of molecules 25
ESSENTIAL THEORY 25
2.1 The Schrödinger equation 25
2.2 The Born–Oppenheimer approximation 30
2.3 Wavefunctions and normalization 32
2.4 Orthogonality and symmetry 34
2.5 The Boltzmann distribution 35
2.6 Light absorption, selection rules and nomenclature 37
2.7 Spectroscopic units 43
2.8 References 46
PROBLEMS 46
PROGRAMS 28
2.1 HATOM: Hydrogen atom energy levels 29
2.2 BOLTZ: Relative Boltzmann populations 37
2.3 ECONV : Energy unit conversions 45
Chapter 3. Rotational spectra 48
ESSENTIAL THEORY 48
3.1 Diatomic molecules 48
3.2 Linear polyatomic molecules 62
3.3 Polyatomic molecules 65
3.4 Conclusions 70
3.5 References 70
3.6 Further reading 70
PROBLEMS 70
PROGRAMS 51
3.1 ROTLEV: Diatomic rotational energy levels 52
3.2 ROTSPC: Diatomic rotational spectrum 59
3.3 BONDL: Triatomic bond lengths 63
3.4 PROLE: Prolate top energy levels 69
Chapter 4. Vibrational spectra 73
ESSENTIAL THEORY 73
4.1 Diatomic molecules 73
4.2 Anharmonicity 82
4.3 Vibration and rotation 98
4.4 Polyatomic vibrations 102
4.5 References 114
4.6 Further reading 115
PROBLEMS 115
PROGRAMS 78
4.1 PSIVIB: Diatomic vibrational wavefunctions 78
4.2 OVDAT: Vibrational constants from overtone data 85
4.3 VIBLEV: Diatomic vibrational levels 87
4.4 BIRGE: Birge–Sponer extrapolation 95
4.5 NMODES: Linear triatomic normal modes 111
Chapter 5. Raman and electronic spectra 117
ESSENTIAL THEORY 117
5.1 The Raman effect 117
5.2 Pure rotational Raman spectra—heteronuclear diatomic molecules 120
5.3 Rotational level populations, symmetry and nuclear spin 123
5.4 The vibrational Raman effect and the polarizability ellipsoid 127
5.5 Electronic spectra of diatomic molecules 129
5.6 Electronic, vibrational and rotational energy levels 131
5.7 Vibrational structure and the Franck–Condon Principle 132
5.8 Rotational fine structure 135
5.9 Electronic spectra of polyatomic molecules 139
5.10 References 142
5.11 Further reading 142
PROBLEMS 143
PROGRAMS 144
5.1 ROTRAM: Diatomic rotational Raman spectrum 121
5.2 NUSTAT: Linear molecule nuclear statistics 125
5.3 DESTAB: Diatomic Deslandres table 134
5.4 ROTFIN: Rotational fine structure 137
5.5 FEMLIN: Free electron model for linear polyenes 141
Appendix :1- 145
A.l Fundamental constants 145
A.2 Energy units 145
Index 148