CQU7033 – QUANTUM CHEMISTRY AND SPECTROSCOPY

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LEVEL: Master and Doctorate

CREDITS: 4

MAIN TOPICS:

Fundamentals of quantum mechanics. Application to simple systems (particle in a box, harmonic oscillator and rigid rotor). Hydrogen atom. Polyelectronic atoms. Valence bond theory. Molecular orbital theory. Calculation of molecular properties from molecular orbitals. Interaction of light with matter. Atomic spectra. Selection rules. Rotational spectroscopy. Rigid rotors. Harmonic and anharmonic oscillators. Infrared spectroscopy and Raman (resonant) spectroscopy. Anharmonicity. Molecular electronic structure. Electronic spectroscopy of diatomic and polyatomic molecules. Characterization of (nano)materials by spectroscopic techniques.

RECOMMENDED LITERATURE:

LEVINE, I. N. Quantum Chemistry. 7th ed. London: Prentice Hall, 2013.

ATKINS, P. W.; FRIEDMAN, R. S. Molecular Quantum Mechanics. 5th ed. Oxford: Oxford University Press, 2011.

HOLLAS, J. M. Modern Spectroscopy. 4th ed. New York: John Wiley & Sons, 2004.

ATKINS, P. W.; DE PAULA, J. Physical Chemistry. 10th ed. Oxford: Oxford University Press, 2014.

DANIEL, M. C.; ASTRUC, D. Chem. Rev. 104 (2004) 293-346.

NAKAMOTO, K. Infrared and Raman Spectra of Inorganic and Coordination Compounds. 6th ed. Weinheim: John Wiley & Sons, 2009.