Elsevier S & T

Vibrational Intensities

Galabov, B.S.; Dudev, T.

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Table of contents
  • Cover
  • TABLE OF CONTENTSxv
  • PREFACE TO THE SERIESv
  • PREFACE BY THE EDITORvi
  • PREFACE BY THE AUTHORSvii
  • CONTENTS OF OTHER VOLUMESix
  • CHAPTER 1. ABSORPTION OF INFRARED RADIATION BY MOLECULES1
  • I. Theoretical Considerations2
  • II. Selection Rules For Infrared Absorption12
  • lII. Experimental Determination of Infrared Intensities17
  • CHAPTER 2. COORDINATES IN VIBRATIONAL ANALYSIS25
  • CHAPTER 3. SEMI-CLASSICAL MODELS OF INFRARED INTENSITIES35
  • I. Introduction36
  • II. Rotational Corrections To Dipole Moment Derivatives40
  • III. The Bond Moment Model51
  • CHAPTER 4. MOLECULAR DIPOLE MOMENT DERIVATIVES AS INFRARED INTENSITY PARAMETERS77
  • I. Atomic Polar Tensors (APT)79
  • II. Bond Charge Tensors106
  • III. Bond Polar Parameters111
  • IV. Effective Bond Charges from Rotation-Free Atomic Polar Tensors131
  • CHAPTER 5. RELATIONSHIP BETWEEN INFRARED INTENSITY FORMULATIONS141
  • CHAPTER 6. PARAMETRIC FORMULATIONS OF INFRARED ABSORPTION INTENSITIES OF OVERTONE AND COMBINATION BA149
  • I. Introduction150
  • II. Anharmonic Vibrational Transition Moment151
  • Ill. The Charge Flow Model158
  • IV. The Bond Moment Model160
  • CHAPTER 7. AB INITIO MO CALCULATIONS OF INFRARED INTENSITIES163
  • I. Introduction164
  • II. Computational Methods165
  • III. Calculated Infrared Intensities169
  • IV. Conclusions187
  • CHAPTER 8. INTENSITIES IN RAMAN SPECTROSCOPY189
  • I. Molecular Polarizability190
  • II. Intensity of Raman Line199
  • III. Raman Intensities and Molecular Symmetry205
  • IV. Resonance Raman Effect207
  • V. Experimental Determination of Raman Intensities211
  • CHAPTER 9. PARAMETRIC MODELS FOR INTERPRETING RAMAN INTENSITIES215
  • I. Rotational Corrections to Polarizability Derivatives216
  • II. Valence-Optical Theory of Raman Intensities223
  • III. Atom Dipole Interaction Model (ADIM)245
  • IV. Atomic Polarizability Tensor Formulation (APZT)249
  • V. Relationship Between Atomic Polarizability Tensors and Valence Optical Formulations of Raman Inte258
  • VI . Effective Induced Bond Charges From Atomic Polarizability Tensors261
  • CHAPTER 10. AB INITIO CALCULATIONS OF RAMAN INTENSITIES273
  • I. Computational Methods274
  • II. Calculated Raman Intensities276
  • REFERENCES283
  • AUTHOR INDEX303
  • SUBJECT INDEX317
Book details
  • Vendor Elsevier S & T
  • SKU 9780444814975
  • ISBN-13 9780080543550
  • Author Galabov, B.S.; Dudev, T.
  • Category Science
  • Subject Physical & Theoretical

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Description eBook delivery & access Reviews
The current volume is a single topic volume on the vibrational intensities in the infrared and Raman spectra. Vibrational intensities in infrared and Raman spectra are important physical quantities that are directly related to the distribution and fluctuations of electric charges in the molecule. These spectral parameters can be experimentally determined with good accuracy for many molecules. Additionally, infrared and Raman intensities are presently estimated theoretically by advanced analytical derivative ab initio molecular orbital methods. These fundamental molecular quantities are being used in structural, and other studies, on a limited basis.

Features of this book

- Presents in a systematic way, the theoretical approaches that are used in analyzing and predicting vibrational intensities

- The formalisms developed are illustrated with detailed numerical examples

- Most of the theoretical models described were obtained and then applied to chosen molecules

- A consistent notation is used in presenting the different theoretical approaches, thus eliminating another barrier in understanding some methods, especially those developed by the Russian spectroscopic school.