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Indian Institute of Science Education and Research Bhopal

CHM 622: Molecular Spectroscopy (4)

Prerequisites: CHM 322 or PHY 303, CHM 421 or PHY 306, or their equivalent

Basic Concepts: Nature of the electromagnetic spectrum, Born-Oppenheimer approximation, width, shape and intensity of spectral lines, Lambert-Beer law, energy levels of rigid and harmonic oscillator.

Interaction of radiation with matter: Time-dependent perturbation theory – transition amplitudes, dipoles and rates, Fermi-Golden rule, selection rules for vibrational, rotational and electronic transitions and connection to symmetry.
Microwave Spectroscopy: Moments of inertia of molecules, diatomic molecule as a rigid rotor, rotational spectra of diatomic molecules and calculation of molecular parameters, diatomic molecule as the non-rigid rotor, qualitative treatment of rotational spectra of polyatomic molecules.

Infrared Spectroscopy: Mechanism of IR absorption, vibrational spectra of diatomic molecules, diatomic molecule as an anharmonic oscillator, rotation-vibration spectra of diatomic molecules and calculation of molecular parameters, various vibrational modes in polyatomic molecules, Fermi resonance, frequency shifts because of substitutions, isotope effect, applications of IR spectroscopy in structure elucidation.

Raman Spectroscopy: Classical and quantum approach of Raman scattering, characteristic parameters of Raman lines, selection rules for Raman scattering, Raman spectra of diatomic molecules and calculation of molecular parameters, vibrational Raman spectra of polyatomic molecules and some applications.

Electronic Spectroscopy: Electronic spectra of diatomic molecules, vibrational coarse-structure, selection rules, vibrational progression, Frank-Condon principle and its consequences, theory of absorption and emission, Einstein’s coefficients and their relation with transition moment integral, concept of lifetime and Einstein’s spontaneous emission coefficients, symmetry properties and selection rules.

Nuclear Magnetic Resonance Spectroscopy: Nuclear spin and magnetic moment, classical and quantum mechanical description of the origin of NMR, concept of chemical shifts, effect of electron density, magnetic anisotropy, ring currents, isotope effect, lanthanide shift reagents, spin-spin coupling, coupling between groups of equivalent nuclei.

Suggested Readings :

• Banwell, N., McCash, E. M., Fundamentals of Molecular Spectroscopy, Tata-McGraw Hill, 2007.
• Atkins, P. W., de Paula, J., Physical Chemistry, Ed. 9th, Oxford Press, 2009.
• Engel, T., Quantum Chemistry and Spectroscopy, Pearson Education, 2007.
• Becker, E. D., High Resolution NMR: Theory and Applications, Academic Press, 1991.
• Wilson, E. B., Decius, J. C., and Cross, P. C., Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra, Dover, 1980.
• Harris, D. C., and Bertolucci, M. D., Symmetry and Spectroscopy: An Introduction to Vibrational and Electronic Spectroscopy, Dover, 1989.
• Steinfeld, J. I., Molecules and Radiation: An Introduction to Modern Molecular Spectroscopy, Ed. 2nd, Dover, 2005.
• Berry, R. S., Rice, S. A., Ross, J., Physical Chemistry, Ed. 2nd, Oxford Press, 2000.

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