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.
Sprache
Verlagsort
Produkt-Hinweis
ISBN-13
978-0-08-054355-0 (9780080543550)
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Schweitzer Klassifikation
1. Absorption of Infrared Radiation by Molecules. Theoretical considerations. Selection rules for infrared absorption. Experimental determination of infrared intensities. 2. Coordinates in Vibrational Analysis.3. Semi-Classical Models of Infrared Intensities. Introduction. Rotational corrections to dipole moment derivatives. The bond moment model. 4. Molecular Dipole Moment Derivatives as Infrared Intensity Parameters. Atomic polar tensors (APT). Bond charge tensors. Bond polar parameters. Effective bond charges from rotation-free atomic polar tensors. 5. Relationship between Infrared Intensity Formulations 6. Parametric Formulations of Infrared Absorption Intensities of Overtone and Combination Bands. Introduction. Anharmonic vibrational transition moment. The charge flow model. The bond moment model. 7. Ab Initio Mo Calculations of Infrared Intensities. Introduction. Computational methods. Calculated infrared intensities. Conclusions. 8. Intensities in Raman Spectroscopy. Molecular polarizability. Intensity of Raman line. Raman intensities and molecular symmetry. Resonance Raman effect. Experimental determination of Raman intensities. 9. Parametric Models for Interpreting Raman Intensities. Rotational corrections to polarizability derivatives. Valence-optical theory of Raman intensities. Atom dipole interaction model (ADIM). Atomic polarizability tensor formulation (APZT). Relationship between atomic polarizability tensors and valence optical formulations of Raman intensities. Effective induced bond charges from atomic polarizability tensors. 10. Ab Initio Calculations of Raman Intensities. Computational Methods. Calculated Raman intensities. References. Author index. Subject index.
