COMPUTATIONAL CHEMISTRY
- Overview
- Assessment methods
- Learning objectives
- Contents
- Bibliography
- Teaching methods
- Contacts/Info
Knowledge, an ability in apllying to model systems, of Quantum Mechanics (wave function and its interpretation; physical observables, their Hermitian operators and matrix representation; linear algebra; expectation values and variational theorem for the energy and its variance; time-independent perturbation theory) and of Statistical Mechanics (partition function and its relationships with thermodynamical state functions)
Examination is composed of two parts:
- a small project, the extent of which has to be agreed upon with the Lecturer, to be carried out with the computational approaches discussed in the course;
-a Viva Voce presentation of the obtained results, including also a critical discussion on the appropriacy of the methologies employed and of possible extensions of the sets of results.
Knowledge and understanding
-Molecular Schroedinger Equation
-Separation of particle motions and Born-Oppenheimer approximation
-Molecular orbital models: Hartree-Fock and Density Functional Theory
-Relativistic effects and their impact on molecular properties
-Atomic basis sets
-Critical evaluation of the accuracy of electronic structure methods
-Estimation of Molecular properties
Ability in applying knowledge and understanding
-Capability of choosing the appropriate theory methods for the properties of interest
-Capability of selecting atomic basis sets for the best compromise between accuracy and computational cost
-Correctly submitting computational jobs
-Critical analysis of numeric results
Communication skillset
-Rational description and discussion of modelling choices
-Critical discussion of modelling shortcomings
Autonomy
-In choosing appropriate computational tools
-In evaluating the correct execution of requested calculations
Analysis and chemical interpretation of results
Molecular Hamiltonian Operator and its Born-Oppenheimer approximation (2h); Electronic Schroedinger Equation (1h); Orbitals of hydrogenoid atoms (1h); electronic spin and its representation (1h); Slater determinant (2h); relativistic effects (1h); Hartree-Fock ed Hartree-Fock-Roothan methods (2h); “restricted” (RHF) e “unrestricted” (UHF) HF wave functions (2h); Energy derivatives for the Hartree-Fock methods (1h); spin eigenfunctions and multi-determinantal wave functions (1h); molecular orbitals instability (RHF versus UHF) (1h); atomic basis sets (2h); Basis set superposition error (BSSE) (1h); potential energy surfaces and their stationary points (1.5h); molecular rotational and vibrational motions, adsorption lines prediction (1.5h); atomization, formation and bond energies and enthalpies (1.5h); intermolecular forces: electrostatics , induction and dispersion interactions (1.5h); strain energy and aromatic stabilization (0.5h); ionization potentials and Koopman approximation, electronic affinities, and excited or Rydberg states (1.5h); molecular electrostatic potential and its multipolar representation (1.5h); interaction between molecules and static external fields (1.5h); charge population analysis: “Mulliken”, “Bader” and “Natural Bond Orbital” methods (1.5h); fundamentals of chemical reaction theory (Frontier Molecular Orbitals and “Hard-Soft Acid-Base” theory) (1.5h). Computer exercises with molecular viewers and electronic structure theory codes (24h).
Computational Chemistry; Andrew Leach
Quantum Mechanics in chemistry; Simons-Nichols
Modern Quantum Chemistry; Szabo-Ostlund
Handouts provided during lectures; scientific papers and thematic websites.
Frontal lectures (32h); Computer exercises (24h), including discussions on possible applications of computational methods to chemical research.
Students are received for further explanations any day upon appointment (by e-mail)