Basic Molecular Spectroscopy

Preface1 Introduction to BASIC 1.1 What is BASIC? 1.2 Why BASIC? 1.3 Programming in BASIC 1.4 The Elements of BASIC 1.5 Different Computers 1.6 References2 The Quantum Treatment of Molecules Essential Theory 2.1 The Schrödinger Equation 2.2 The Born-Oppenheimer Approximation 2.3 Wavefunctions and Normalization 2.4 Orthogonality and Symmetry 2.5 The Boltzmann Distribution 2.6 Light Absorption, Selection Rules and Nomenclature 2.7 Spectroscopic Units 2.8 References Problems Programs 2.1 HATOM: Hydrogen Atom Energy Levels 2.2 BOLTZ: Relative Boltzmann Populations 2.3 ECONV: Energy Unit Conversions3 Rotational Spectra Essential Theory 3.1 Diatomic Molecules 3.2 Linear Polyatomic Molecules 3.3 Polyatomic Molecules 3.4 Conclusions 3.5 References 3.6 Further Reading Problems Programs 3.1 ROTLEV: Diatomic Rotational Energy Levels 3.2 ROTSPC: Diatomic Rotational Spectrum 3.3 BONDL: Triatomic Bond Lengths 3.4 PROLE: Prolate Top Energy Levels4 Vibrational Spectra Essential Theory 4.1 Diatomic Molecules 4.2 Anharmonicity 4.3 Vibration and Rotation 4.4 Polyatomic Vibrations 4.5 References 4.6 Further Reading Problems Programs 4.1 PSIVIB: Diatomic Vibrational Wavefunctions 4.2 OVDAT: Vibrational Constants from Overtone Data 4.3 VIBLEV: Diatomic Vibrational Levels 4.4 BIRGE: Birge-Sponer Extrapolation 4.5 NMODES: Linear Triatomic Normal Modes5 Raman and Electronic Spectra Essential Theory 5.1 The Raman Effect 5.2 Pure Rotational Raman Spectra—Heteronuclear Diatomic Molecules 5.3 Rotational Level Populations, Symmetry and Nuclear Spin 5.4 The vibrational Raman Effect and the Polarizability Ellipsoid 5.5 Electronic Spectra of Diatomic Molecules 5.6 Electronic, Vibrational and Rotational Energy Levels 5.7 Vibrational Structure and the Franck-Condon Principle 5.8 Rotational Fine Structure 5.9 Electronic Spectra of Polyatomic Molecules 5.10 References 5.11 Further Reading Problems Programs 5.1 ROTRAM: Diatomic Rotational Raman Spectrum 5.2 NUSTAT: Linear Molecule Nuclear Statistics 5.3 DESTAB: Diatomic Deslandres Table 5.4 ROTFIN: Rotational Fine Structure 5.5 FEMLIN: Free Electron Model for Linear PolyenesAppendix 1 A.1 Fundamental Constants A.2 Energy UnitsIndex