Preface Part One Linear Raman Spectroscopy 1 Survey of light--scattering phenomena 2 Introduction to theoretical treatments of incoherent light scattering 3 Classical theory of Rayleigh and Raman scattering 4 Quantum mechanical theory of Rayleigh and Raman scattering 5 Vibrational Raman scattering 6 Rotational and vibration--rotation Raman scattering 7 Vibrational resonance Raman scattering 8 Rotational and vibration--rotation resonance Raman scattering 9 Normal and resonance electronic and vibronic Raman scattering 10 Rayleigh and raman scattering by chiral systems Part Two Appendices -- a compendium of mathematical and physical tools Introduction Appendix 1 The right--handed cartesian axis system and related coordinate systems Appendix 2 The summation convention Appendix 3 Direction cosines Appendix 4 Isotropic averages of products of direction cosines Appendix 5 The Euler angles and the rotation operator Appendix 6 Complex numbers and quantities Appendix 7 Some properties of matrices Appendix 8 Vectors I Appendix 9 Vectors II Appendix 10 Tensors Appendix 11 Elescrostatics Appendix 12 Appendix 13 The interaction of a system of electric charges with electric and magnetic fields Appendix 14 The polarizability tensor Appendix 15 Appendix 16 Maxwell equations in vacuum and in media Appendix 17 Monochromatic plane harmonic waves in vacuum and in a non--absorbing linear medium Appendix 18 Appendix 19 Appendix 20 Sources of electromagentic radiation Appendix 21 Polarization of electromagnetic radiation Appendix 22 Appendix 23 Clebsch--Gordan coeeficients and Wigner 3--j and 6--j symbols

The Raman effect : a unified treatment of the theory of raman scattering by molecules

Raman spectra of clathrate hydrate guest molecules are presented for three known structures (I (sI), II (sII), and H (sH)) in the following systems:  CH4 (sI), CO2 (sI), C3H8 (sII), CH4 + CO2 (sI), CD4 + C3H8 (sII), CH4 + N2 (sI), CH4 + THF-d8 (sII), and CH4 + C7D14 (sH). Relative occupancy of CH4 in the large and small cavities of sI were determined by deconvoluting the ν1 symmetric bands, resulting in hydration numbers of 6.04 ± 0.03. The frequency of the ν1 bands for CH4 in structures I, II, and H differ statistically, so that Raman spectroscopy is a potential tool to identify hydrate crystal structure. Hydrate guest compositions were also measured for two vapor compositions of the CH4 + CO2 system, and they compared favorably with predictions. The large cavities were measured to be almost fully occupied by CH4 and CO2, whereas only a small fraction of the small cavities are occupied by CH4. No CO2 was found in the small cavities. Hydration numbers from 7.27 to 7.45 were calculated for the mixed hydrate.

Measurement of Clathrate Hydrates via Raman Spectroscopy

Raman spectroscopy for fluid inclusion analysis

Raman microspectrometry of fluid inclusions

In this work we demonstrate how different modern quantum chemical methods can be efficiently combined and applied for the calculation of the vibrational modes and spectra of large molecules. We are aiming at harmonic force fields, and infrared as well as Raman intensities within the double harmonic approximation, because consideration of higher order terms is only feasible for small molecules. In particular, density functional methods have evolved to a powerful quantum chemical tool for the determination of the electronic structure of molecules in the last decade. Underlying theoretical concepts for the calculation of intensities are reviewed, emphasizing necessary approximations and formal aspects of the introduced quantities, which are often not explicated in detail in elementary treatments of this topic. It is shown how complex quantum chemistry program packages can be interfaced to new programs in order to calculate IR and Raman spectra. The advantages of numerical differentiation of analytical gradients, dipole moments, and static, as well as dynamic polarizabilities, are pointed out. We carefully investigate the influence of the basis set size on polarizabilities and their spatial derivatives. This leads us to the construction of a hybrid basis set, which is equally well suited for the calculation of vibrational frequencies and Raman intensities. The efficiency is demonstrated for the highly symmetric C(60), for which we present the first all-electron density functional calculation of its Raman spectrum.

https://www.onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.10089

Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene

The photographic technique of recording high-resolution Raman spectra of gases allows the precise measurement of wavenumber shifts and the accurate determination of molecular constants derived therefrom The corresponding methods and results are treated in Chap3 for pure rotational and in Chap2 for rotational-vibrational Raman spectra

H. W. Schrötter

Papers

Raman Scattering Cross Sections in Gases and Liquids