CY 6119 : Group Theory and Molecular Spectroscopy

The complete nuclear permutation and permutation – inversion group, molecular symmetry groups, Double groups, point group symmetry, representation and character tables. The molecular Hamiltonain and its symmetry. Nuclear spin statistics. Examples of application of MS group to non-rigid molecules and molecular complexes.

General formalism for molecular Hamiltonians in curvilinear coordinates –Podolsky transformation, Echart-Sayvetz. Rotational – vibrational Hamiltonians with emphasis on coupling terms for semirigid diatomic and polyatomic molecules. The Wilson – Howard – Darling – Dennison and the Watson Hamiltonians. Contact transformation and the derivation of effective rotational Hamiltonians for vibrational degrees of freedom. Coriolis and centrifugal coupling. Advanced theory of line intensities for infrared and Raman Spectra. Symmetry of ro-vibronic wave function and introduction to vibrational – rotational spectra of non-rigid molecules and molecular complexes

Text Books:

  1. Bunker, P.R. and Per Jensen, Molecular Symmetry and Spectroscopy, NRC Press, Ottawa, Canada, 1998.
  2. Wilson, Jr.E.B., Decius, J.C. and Cross, P.C., Molecular vibrations, Dover,New York, 1980
  3. Allen, Jr.H.C and Cross,P.C., Molecular Vib-Rotors: The Theory and Interpretation of High Resolution Infrared Spectra, Wiley, New York, 1963.
  4. Papousek, D. and Aliev, M.R. Molecular Vibrational-Rotational spectra, Elsevier, 1982.
  5. Bishop,D.M., Group Theory and Chemistry, Dover, New York, 1993.
  6. Bhagavantam, S. and Venkatarayudu, T., Theory of Groups and its applications to Physical Problems, Academic Press, New York, 1969.