Raman scattering molecular model

Ab initio and semiempirical molecular orbital (MO) model calculations have become an efficient way to predict chemical structures and vibrational (i.e., Raman scattering and IR emission) spectra. We and others have used such approaches to better understand certain features of fhe specfra, as explained in the following. The basic principles underlying ab initio model calculations have been described in many textbooks and papers (see for example Refs. 44,47,48). Applications in relation to ILs and similar systems have also been reported, as discussed later. 

The shape of the vibration-rotation bands in infrared absorption and Raman scattering experiments on diatomic molecules dissolved in a host fluid have been used to determine2,15 the autocorrelation functions unit vector pointing along the molecular axis and P2(x) is the Legendre polynomial of index 2. These correlation functions measure the rate of rotational reorientation of the molecule in the host fluid. The observed temperature- and density-dependence of these functions yields a great deal of information about reorientation in solids, liquids, and gases. These correlation functions have been successfully evaluated on the basis of molecular models.15... 

The optical measurements presented in the previous chapters can be used to either characterize local, microstractural properties or as probes of bulk responses to orientation processes. In either case, it is normally desirable to make the connection between experimental observables and their molecular or microstractural origins. The particular molecular properties that are probed will naturally depend on the physical interaction between the light and the material. This chapter explores molecular models and theories that describe these interactions and identifies the properties of complex materials that can be extracted from measurements of optical anisotropies. The presentation begins with a discussion of molecular models that are applied to polymeric materials. Using these models, optical phenomena such as birefringence, dichroism, and Rayleigh and Raman scattering are predicted. Models appropriate for particulate systems are also developed. 

The method and accuracy of proving the presence of a chiral stmcture in a polymer vary depending on the types of study and the stmcture of the polymer. Stmctural questions can be addressed by (1) various methods based on computer calculations or observations of molecular models, (2) achiral spectroscopic evidence (nuclear magnetic resonance (NMR) spectra, absorption spectra, fluorescence spectra, Raman spectra, X-ray diffraction (XRD), and so on), (3) viscosity or light scattering data giving information on the shape and size of an entire molecule, (4) chiroptical properties (optical activity, optical rotatory dispersion, electronic circular dichroism... 

Spectroscopic methods for hydration of ions were reviewed for structural aspects and dynamic aspects of ionic hydration by Ohtaki and Radnai (150). They discussed X-ray diffraction, neutron diffraction, electron diffraction, small-angle X-ray (SAXS) and neutron-scattering (SANS), quasi-elastic neutron-scattering (QENS) methods, extended X-ray absorption fine structure (EXAFS), X-ray absorption near-edge structure (XANES) spectroscopies, nuclear magnetic resonance (NMR), Mdssbauer, infrared (IR), Raman, and Raleigh-Brillouin spectroscopies. The clay interlayer molecular modeling where clay surface is interfaced with aqueous solution also includes ions that are also solvated by interlayer water. 

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