Atomic and Molecular Structure

Code:

Q2012

Acronym:

Q2012

Level:

200

Keywords
Classification	Keyword
OFICIAL	Chemistry

Instance: 2023/2024 - 2S

Active?	Yes
Web Page:	http://moodle.up.pt/course/view.php?id=663
Responsible unit:	Department of Chemistry and Biochemistry
Course/CS Responsible:	Bachelor in Chemistry

Cycles of Study/Courses

Acronym	No. of Students	Study Plan	Curricular Years	Credits UCN	Credits ECTS	Contact hours	Total Time
L:Q	31	study plan from 2016/17	2	-	6	48	162
			3

Teaching language

Suitable for English-speaking students

Objectives

The primary objective of this course is to provide foundational training in Quantum Mechanics. Students will develop the ability to apply the acquired concepts to practical situations in Chemistry, such as predicting the infrared spectra of molecules.

Essentially, the course aims to emphasize the significance and utility of Quantum Mechanics in predicting and explaining various physicochemical phenomena. It also highlights the technological applications that have facilitated and will continue to foster further developments in this field.

Learning outcomes and competences

By the end of this course these are the skills that the student should aquire:

1. The student should understand the need felt by the physicists at the beginning of the twentieth century to overcome the fails of Newton's mechanics.
2. The student should understand the basic principles of quantum mechanics in an elementary language.
3. The student must know how to interpret and manipulate quantitative expressions for the photoelectric effect and the interpretation of Einstein.
4. The student should know how to write the operators of kinetic and potential energy and build the Schrödinger equation for systems capable of exact solution.
5. The student must know the meaning of probability amplitude, probability density and the phenomenon of quantum interference.
6. The student should understand well the behavior of the solutions to the problem of a particle in a one-dimensional box, interpreting the response of the solution to changes in the parameters of the particle mass and length of the box; must correctly interpret the role of the quantum number.
7. The student should know how to write the Schrödinger equation for a harmonic oscillator and interpret the solutions of this equation, and relate them with their energy levels.
8. The student should know how to write the Schrödinger equation for a harmonic oscillator and interpret the solutions of this equation, and relate them with their energy levels.
8. The student should know how to write the Schrödinger equation for the hydrogen atom and understand all its solutions in its radial and angular components and their energy values.
9. The student should know how to build the Schrödinger equation for the helium atom and understand, in general, the electronic structure of polyelectron atoms.
10. The student must understand the general characteristics of the electronic structure of atoms and relate this to the electronic spectrum.
11. The student should understand the elemental form of vibrational spectra of molecules.

Working method

Presencial

Pre-requirements (prior knowledge) and co-requirements (common knowledge)

Química I 
Física I e II
Matemática I e II
Métodos Estatísticos

Program

1. Difficulties of pre-quantum physics in the description of certain phenomena.

1.1. Introduction

1.2. Blackbody radiation

1.3. Plank's hypothesis of quantized energy

1.4. Wave-particle duality

1. The language of Quantum Mechanics (QM).

2.1. Introduction - Operators and other mathematical topics

2.2. Schrödinger equation; Hamiltonian and state function

2.3. Heinsenberg's principle of uncertainty

2.4. State function Born interpretation

2.5. General characteristics of a state function

2.6. Postulates of QM

2.7. The "particle in the box" model

2.8. The "particle on a ring" and "particle on a sphere" models

3. Hydrogen Atom

3.1. Review of its properties and electronic structure.

3.2. Relationship of these properties with the solutions found by QM

3.3. Selection rules in electronic transitions

3.4. Electronic spin

3.5. Spin-orbital coupling

3.6. Thin structure of the emission spectrum

3.7. Grotrian diagrams

1. Polyelectronic atoms

4.1. Orbital approximation

4.2. Revision of properties and electronic structure (orbital energies, total electronic energy, electronic configuration, ionisation energy, electronic affinity) and their variation along the periodic table of elements.

4.3. Impossibility of analytical solutions of the Schrödinger equation

4.4. Solutions presented by QM

4.5. Models for the numerical resolution of the Schrödinger equation

4.6. Electronic correlation

4.7. Electronic transitions

4.8. Electronic Terms

      5. Molecular Structure

5.1. Born-Oppenheimer approximation

5.2. Curves, surfaces and hypersurfaces of potential energy

5.3. Theory of Molecular Orbitals (MO)

5.4. Linear combination of atomic orbitals (LCAO)

5.5. Molecule of H2+

      6. Spectroscopy

6.1. Interaction between matter and electromagnetic radiation

6.2. Vibrational and Rotational Spectra

6.3. Applications of spectroscopy in chemistry and astrophysics.

Mandatory literature

Atkins Peter William, 1940-; Physical chemistry. ISBN: 0-19-850101-3
Peter Atkins, Julio De Paula; Physical Chemistry: Thermodynamics, Structure, and Change, 2014. ISBN: ISBN-10: 1429290196

Complementary Bibliography

Peter W. Atkins, Ronald S. Friedman; Molecular Quantum Mechanics, 2010. ISBN: 9780199541423

Teaching methods and learning activities

- This course is based on conventional lectures that aim to illustrate theoretical topics through real-world natural phenomena and practical technology applications whenever possible. In addition to the lectures, exercises will be solved and discussed in the classroom, fostering a dynamic learning environment.

- The practical classes will be a hands-on experience, where we will conduct a series of experimental works to gain practical insights.

The list of practical works is:
I - Photoelectric effect (experimental work)
II - Particle in a Box (computer program)
III - The atomic emission spectrum of Hydrogen (experimental work
IV - Atomic emission spectra of polielectronic atoms (experimental work)
V - Molecular vibrations (computer program).
Furthermore, students will have the opportunity to deliver an oral presentation on one of these experiments, enhancing your communication and presentation skills.

By combining theory, real-world examples, and practical experimentation, we aim to provide a comprehensive and engaging learning experience that will deepen the understanding of the subject matter and its applications. 

Evaluation Type

Distributed evaluation with final exam

Assessment Components

designation	Weight (%)
Exame	60,00
Prova oral	15,00
Teste	25,00
Total:	100,00

Amount of time allocated to each course unit

designation	Time (hours)
Estudo autónomo	114,00
Frequência das aulas	48,00
Total:	162,00

Eligibility for exams

Calculation formula of final grade

The final grade is a weighted average of two parts:

Part I - Continuous assessment (40%), given by:
(i) Oral presentation of a practical work (15%)
(ii) Two short evaluation tests (25%)

Part II - Final exam (60%)

(Minimum required score of the theoretical exam: 7)

Examinations or Special Assignments

Special assessment (TE, DA, ...)

The working student can choose an alternative practical evaluation that consists in carrying out of a practical work among those realised during the semester and elaboration of the respective report.

Classification improvement

Only the theoretical component of the classification can be improved by repeating the final exam.