66689 - Physical Chemistry II and Laboratory

Learning outcomes

At the end of the course, the student possesses knowledge:

• on the principles of quantum mechanics and their applications in the description of the structure and properties of atoms and molecules
• on the application of experimental and instrumental laboratory methods;
• on how to find, process and present, also using computer methods, results of experimental research, bibliographies, and technical data.

Course contents

Prerequisites

To follow the course one must have assimilated the following teachings:

• General Chemistry
• Mathematics
• Physics
  
  

Quantum mechanics:

• Historical development of quantum theory.
• Revision of mathematical foundations (vectors, complex numbers, matrices, operators, statistics).
• The postulates of Quantum Mechanics.
• Properties of particles and waves, wave mechanics
• Applications to simple systems: the particle in a box, the harmonic oscillator, the rigid rotor and the hydrogen atom.
• Spin and Pauli's principle.
• Atomic structure and the Periodic Table. 
• Molecular structure and geometry. Separation between nuclear and electronic motion.
• Molecular orbitals and the Hartree-Fock method (HF-SCF).
• The LCAO approximation and atomic basis sets.
• The concept of the potential energy surface and methods for its exploration 

The lectures will be accompanied by exercises carried out in the classroom and by a computer laboratory on the simulation of chemical reactivity.

 

Chemical kinetics:

Rate of a reaction and the laws of kinetics; integrated laws; determining the rate with the methods of isolation and initial velocities; temperature dependence; competitive and consecutive reactions; reactions near equilibrium; complex mechanisms.

The lectures will be accompanied by exercises carried out in the classroom and by experimental laboratories concerning:

• Determination of the kinetics of a hydrolysis reaction by conductivity
• Determination of the kinetics of a retrophotoisomerization by UV-Vis spectroscopy
• Phase diagram for a solid-liquid binary system
• Solution calorimetry
• Capillary kinematic viscometry
• Phase transition of a plastic crystal by FT-IR spectroscopy

Readings/Bibliography

Lecture notes (in Italian), required and sufficient for the course.

For those who want to learn more:

1) D.A. McQuarrie and J.D. Simon, "Physical Chemistry: A Molecular Approach", University Science Book
2) A. Atkins and R.S. Friedman, "Molecular Quantum Mechanics", Oxford University Press

Teaching methods

• lectures
• exercises in aula
• a computational lab
• experimental labs

Attendance at laboratory activities (experimental and theoretical) is compulsory and will be verified by signing a sheet at the end of each laboratory experience. Any exceptions will be subject to evaluation by the teacher responsible for the practical laboratory activities. Attendance at lectures is highly recommended for learning purposes.

As concerns the teaching methods of this course unit, all students must attend Module 1, 2 [https://www.unibo.it/en/services-and-opportunities/health-and-assistance/health-and-safety/online-course-on-health-and-safety-in-study-and-internship-areas] online, while Module 3 on health and safety is to be attended in class. Information about Module 3 attendance schedule is available on the website of your degree programme

 

Assessment methods

 Assessment will be based on 3 components:

1. Written test on theoretical questions and numerical problems on quantum mechanics and kinetics. Auxiliaries are not permitted

2. Practical test related to the computational lab (on the computer)

3. Evaluation of the reports of the experimental and computational labs. Each report will be evaluated on the basis of the following criteria: organization, understanding of the experiment, clarity, completeness, readability and internal consistency.

Teaching tools

1) On line lecture notes (in Italian).
2) On line supplementary material (excercises, lecture recordings)
3) Linux hosts with several programs for computational chemistry

Office hours

See the website of Artur Nenov

See the website of Tommaso Salzillo