Introduction

Chapters in this book

1. Frontmatter I
2. Contents V
3. Preface IX
4. Introduction 1
5. Chapter 1. Physical model of molecular vibrations 9
6. Chapter 2. Full statement of the vibrational problem 27
7. Chapter 3. Consideration of the mathematical model for molecular vibration analysis. Direct and inverse problems 53
8. Chapter 4. Vibrational problem in internal coordinates. Use of the redundant coordinate system 71
9. Chapter 5. Vibrational problem in symmetry coordinates 101
10. Chapter 6. Ill-posed problems and the regularization method. Regularizing algorithms for constructing force fields of polyatomic molecules on the base of experimental data 125
11. Chapter 7. Numerical methods 161
12. Chapter 8. Analysis of band intensities in vibrational spectra of polyatomic molecules 187
13. Chapter 9. Numerical implementation of algorithms for solving problems of vibrational spectroscopy 205
14. Chapter 10. Examples of molecular force field calculations on the basis of experimental data 227
15. Chapter 11. Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov's method of regularization 259
16. Appendix Α. Systems of units used in vibrational spectroscopy 281
17. Bibliography 289