Atomic and Molecular Structure

Code:

Q222

Acronym:

Q222

Keywords
Classification	Keyword
OFICIAL	Chemistry

Instance: 2012/2013 - 2S

Active?	Yes
Web Page:	http://moodle.up.pt/course/view.php?id=1565
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	56	Plano de estudos Oficial	1	-	5	-

Teaching language

Portuguese

Objectives

 By the end of this course, the student should understand the basics of the language of quantum mechanics, and understand why it is important to describe the structure of matter and explain physical and chemical phenomena.

 

Learning outcomes and competences

 Specific Skills: 1. The student should have some understanding of the need felt by the physicists at the beginning of the twentieth century to overcome the fails of Newton's mechanics. 2nd. The student should understand the basic principles of quantum mechanics in an elementary language. 3rd. The student must know how to interpret and manipulate quantitative expressions for the photoelectric effect and the interpretation of Einstein. 4th. 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. 5th. The student must know the meaning of probability amplitude, probability density and the phenomenon of quantum interference. 6th. 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. 7th. 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. Eight. 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. 9th. 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. B. General Skills: 1. Working group to perform laboratory work and drafting of reports. 2nd. Oral presentation and preparation of supporting tools for this presentation.

 

Working method

Presencial

Program

 1. Difficulties of pre-quantum physics in the description of certain phenomena. 1.1. Introduction 1.2. Black-body radiation 1.3. Hypothesis of quantization of energy 1.4. Wave-particle duality 2. The language of Quantum Mechanics (Q.M.). 2.1. Introduction - Operators and other mathematical topics 2.2. Schrödinger equation, Hamiltonian and Wavefunction 2.3. The Heisenberg Uncertainty Principle 2.4. Born Interpretation of the Wavefunction 2.5. General characteristics of a Wavefunction 2.6. Postulates of Q.M. 2.7. The model of the "Particle in Box" 3. Hydrogen Atom 3.1. Review of its electronic structure and properties. 3.2. Relationship of these properties with the solutions found by Q.M. 3.3. Selection rules for electronic transitions 3.4. Electron spin 3.5. Spin-orbital coupling 3.6. The fine structure of the atomic emission spectrum 3.7. Grotrian Diagrams 4.1. Polyelectronic Atoms 4.2 orbital approximation. Review of its properties and electronic structure (orbital energies, total electron energy, electron configuration, ionization energy, electron affinity) 4.3. Impossibility of analytical solutions of the Schrödinger equation 4.4. Solutions presented by Q.M. 4.5. Models for the numerical solution of Schrödinger equation 4.6. Electron 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. Molecular Orbital Theory 5.4. Model of linear combination of atomic orbitals (LCAO) 5.5. H2+ molecule. 5.6. Homonuclear diatomic molecules 5.7. Heteronuclear diatomic molecules 5.8. Hybrid orbitals 6. Spectroscopy 6.1. Interaction between matter and electromagnetic radiation 6.2. vibrational spectrum. 6.3 Spectroscopy applications in chemistry and astrophysics.

 

Mandatory literature

P. Atkins; Physical Chemistry, Oxford University Press, 2003

Teaching methods and learning activities

 Conventional lectures where the theoretical topics will be ilustrated, whenever possible, by related natural phenomena and practical technology applications. Solving exercises and discussing the solutions in the classroom. In practical classroom a few experimental works will be done, and oral presentation of one of those works.

 

Evaluation Type

Distributed evaluation with final exam

Assessment Components

Description	Type	Time (hours)	Weight (%)	End date
Attendance (estimated)	Participação presencial	102,00
	Exame		60,00
	Teste		25,00
	Prova oral		15,00
	Total:	-	100,00

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%)