66689 - Physical Chemistry II and Laboratory

Learning outcomes

At the end of the course, the student possesses knowledge: a) on the principles of quantum mechanics and their applications in describing the structure and properties of atoms and molecules; b) on the application of experimental and instrumental laboratory methods for integration into research, control, and analysis laboratories; c) on how to retrieve, process, and present research results, also using computer methodologies. In the laboratory, the student applies the basic knowledge acquired in the theoretical parts. Throughout its execution, there is extensive use of experimental methods, advanced instrumentation, and scientific software, essential for the integration of recent graduates into modern research, control, and kinetic analysis laboratories, as well as the mechanistic interpretation of chemical reactions.

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.

Concerning the teaching methods of this course unit, all students must attend Module 1 and 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 regarding 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

 

Students with learning disorders and\or temporary or permanent disabilities: please, contact the office responsible (https://site.unibo.it/studenti-con-disabilita-e-dsa/en/for-students ) as soon as possible so that they can propose acceptable adjustments. The request for adaptation must be submitted in advance (15 days before the exam date) to the lecturer, who will assess the appropriateness of the adjustments, taking into account the teaching objectives.

Office hours

See the website of Artur Nenov

See the website of Tommaso Salzillo