Basic Molecular Spectroscopy - 1st Edition - ISBN: 9780408015530, 9781483103990

Basic Molecular Spectroscopy

1st Edition

Authors: P.A. Gorry
eBook ISBN: 9781483103990
Imprint: Butterworth-Heinemann
Published Date: 28th November 1985
Page Count: 160
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Description

BASIC Molecular Spectroscopy discusses the utilization of the Beginner's All-purpose Symbolic Instruction Code (BASIC) programming language in molecular spectroscopy. The book is comprised of five chapters that provide an introduction to molecular spectroscopy through programs written in BASIC. The coverage of the text includes rotational spectra, vibrational spectra, and Raman and electronic spectra. The book will be of great use to students who are currently taking a course in molecular spectroscopy.

Table of Contents


Preface

1 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 References

2 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 Conversions

3 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 Levels

4 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 Modes

5 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 Polyenes

Appendix 1

A.1 Fundamental Constants

A.2 Energy Units

Index

Details

No. of pages:
160
Language:
English
Copyright:
© Butterworth-Heinemann 1985
Published:
Imprint:
Butterworth-Heinemann
eBook ISBN:
9781483103990

About the Author

P.A. Gorry