CY7540 : Theoretical Rotational – Vibrational Spectroscopy

Theoretical Chemistry
  • The Born-Oppenheimer approximation and the concept of potential energy surfaces for polyatomic molecules.
  • Rotational-vibrational Hamiltonians with emphasis on coupling terms for diatomic molecules-semiclassical WKBJ approximation.
  • Polyatomic rotational-vibrational Hamiltonian- the Wilson-Howard-Darling- Dennison form and perturbation theory. The Watson Hamiltonian and contact transformation method for obtaining effective Hamiltonians. Coriolis and centrifugal coupling effects, vibrational anharmonicity.
  • Numerical methods for solving the vibrational Hamiltonian for small polyatomics. Introduction to the variational method-Discrete variable and Finite Basis Representations.
  • Theory of line intensities for infra-red and Raman spectra. Introduction to modern laser spectroscopic techniques.
  • Introduction to the theory of ro-vibrational spectra of non-rigid molecules and van der Waals complexes.
  1. D. Papousek and M. R. Aliev, Molecular Rotational – Vibrational Spectra, Elsevier, 1982.
  2. L. A. Gribov and W. J. Orville-Thomas, Theory and Methods of Calculation of Molecular Spectra, John Wiley, 1988.
  3. Molecular Spectroscopy, Modern Research, 3 volumes edited by K. Narahari Rao, Academic Press, 1985.
  4. Methods in Computational Chemistry, edited by S. Wilson, Plenum Press, 1985.
  5. Structure and Dynamics of Weakly Bound Molecular Complexes, edited by A. Weber, Reidel Publishers, 1986.

Prerequisite: (M. Sc. Elective Course in Advanced Molecular and Magnetic Resonance Spectroscopy).