Molecular structure and properties calculations
This course is designed to provide students with a working knowledge of the concepts of physical, mathematical and computational machinery of Molecular Quantum Mechanics. They will deepen the concepts related to Molecular Orbital theory and Hartree-Fock-Roothaan approximation, in the framework of RHF and UHF formalisms. Finally, the basic principles of Density Functional Theory will be discussed. Special emphasis will be put on practical calculations on different molecules, by using different methods and basis sets and on the correlations between experimentally derived and theoretical molecular properties.
Bibliography
1.
P.W.Atkins, Molecular Quantum
Mechanics, Oxford University Press, 1983
2.
P.W.Atkins, Solutions Manual for
Molecular Quantum Mechanics, Oxford University Press, 1983
3.
R.G.Parr, W.Yang, Density
Functional Theory of Atoms and Molecules, Oxford University Press, New York,
1989
4.
J.A.Pople, D.L.Beveridge,
Aproximate Molecular Orbitals Theory, McGraw-Hill, New York, 1970
5.
W.J.Hehre, L.Radom, P.v.R.Schleyer, J.A.Pople,
Ab Initio Molecular Orbital Theory, John Willey & Sons, New York, 1986
6.
V.Minkine, B.Simkine, R.Miniaev, Theorie de la structure moleculaire, Editions Mir, Moscou, 1982
7.
F.Jensen, Introduction to
Computational Chemistry, John Wiley and Sons, New York, 2001
8.
A.Szabo, N.S.Ostlund, Modern
Quantum Chemistry; Introduction to Advanced Electronic Structure Theory,
McGraw-Hill Publishing Company, New York, 1989
9.
K.Burke, The ABC of DFT, http://dft.rutgers.edu/kieron/beta
11.
D. C. Young,
Computational Chemistry, John Wiley and Sons, 2001