COMPUTATIONAL CHEMISTRY

Degree course: 
Corso di Second cycle degree in Physics
Academic year when starting the degree: 
2014/2015
Year: 
1
Academic year in which the course will be held: 
2014/2015
Course type: 
Supplementary compulsory subjects
Credits: 
6
Period: 
First Semester
Standard lectures hours: 
60
Detail of lecture’s hours: 
Lesson (60 hours)
Requirements: 

None

Assessment: 
Voto Finale

This course provides students of the Laurea Magistrale in Chemistry knowledge in molecular mechanics and ab-initio methods. Concepts of quantum mechanics, such as eigenvalues and eigenvectors, the Schroedinger equation, orbital, and variational perturbation method are the basis of the course and, although already studied during the bachelor, are summarized at the beginning of the course. Students learn not only the basic theory and algorithms used in computational chemistry, but also the advantages and disadvantages of the commonly used methods and their applicability in solving chemical molecular systems.

The molecular mechanics and its application to the study of properties of macromolecules. The energy components. The models of the force field. Potential energy surfaces. Energy minimization methods. Monte Carlo Method. Search for systematic sampling conformations and Monte Carlo Method. Molecular Dynamics method. The equation of time-independent Schroedinger. The atom of hydrogen and hydrogenic systems. Radial and angular functions for the ground state and excited States. Multielectron atoms. Hartree. Slater determinants. Hartree-Fock method. Operators of Coulomb and Exchange. Orbital angular momentum and spin. L-S Coupling. Atomic States. Hund's rules. Electronic structure of molecules. Born-Oppenheimer approximation. Potential energy surfaces. Dissociation energy. LCAO-MO Method. Hartree-Fock method. Equations of Roothaan-Hartree-Fock. Basis set: GTO and CGTO. Basis sets contracted. Electronic correlation. Polyatomic molecules and point groups of symmetry. Symmetry properties of functions. Structures of polyatomic molecules: SALC. Properties of wave functions Hartree-Fock. The ionization potential and electron affinity, Koopman's theorem. Atomic charges and dipole moment. Determining stationary points of the surface potential. Gradient methods. Transition state. Minimum energy paths. Laboratory applications focus on ab initio calculations for small molecules. Calculations Roothaan-Hartree-Fock for closed shell molecules. Energy dependency from the basis set with and without polarization. Geometry optimization: energy dependency, lengths and angles of bonds from basis sets. Identification of possible isomers and evaluation of their relative stability. Evaluation of the potential energy barrier to a free rotation. Calculation of vibrational frequencies, zero point energy, and psychrometrics. Analysis of normal modes of vibration. Study of a chemical reaction optimization of minimum geometries of reactants and products, determining transition state. Calculation of enthalpy of reaction.
Lectures (32 hours) and computer applications for simple molecular systems (36 hours).

F. Jensen, Introduction to Computational Chemistry, Wiley, New York (1999). I. N. Levine, Quantum Chemistry, Prentice-Hall, Inc., Englewood Cliffs, New Jersey (1991). P.W. Atkins and R.S. Friedman, Molecular Quantum Mechanics, Oxford University Press, Oxford (1997).
The exam consists in an oral interview. The main part (70% of the interview) is to ensure the ability of the student to identify and expose succinctly theory elements to be used for the solution of a practical problem, set the details of an input and discuss its solution. General topics of theory, details on methods and algorithms are discussed in 30% of the interview remains.

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