Guías Docentes Electrónicas
1. General information
Course:
PHYSICAL-CHEMISTRY II: INTRODUCTION TO QUANTUM CHE
Code:
57315
Type:
CORE COURSE
ECTS credits:
6
Degree:
409 - CHEMISTRY
Academic year:
2022-23
Center:
1 - FACULTY OF SCIENCE AND CHEMICAL TECHNOLOGY
Group(s):
20  23 
Year:
2
Duration:
C2
Main language:
Spanish
Second language:
Use of additional languages:
English Friendly:
Y
Web site:
Bilingual:
N
Lecturer: BEATRIZ CABAÑAS GALAN - Group(s): 20  23 
Building/Office
Department
Phone number
Email
Office hours
Edificio Marie Curie (primer piso)
QUÍMICA FÍSICA
6239
beatriz.cabanas@uclm.es
monday 12 to 14h, friday 10 to 12 h and tuesday 16 to 18h

Lecturer: MARIA DEL PILAR MARTIN PORRERO - Group(s): 20  23 
Building/Office
Department
Phone number
Email
Office hours
Marie Curie, 2ª planta
QUÍMICA FÍSICA
3486
mariapilar.martin@uclm.es
Monday 11 to 13, wednesday and thursday 16 to 18

Lecturer: LUCIA SANTOS PEINADO - Group(s): 20  23 
Building/Office
Department
Phone number
Email
Office hours
Edifico Marie Curie/2.05
QUÍMICA FÍSICA
3454
lucia.santos@uclm.es
Monday, Wednesday and Thursday from 16 to 18

2. Pre-Requisites

It is necessary to have studied the subjects of Mathematics, Physics and Fundamentals of Chemistry. It is recommended to have passed these subjects. In the subjects Fundamentals of Chemistry and  Physics are introduce different  aspects that will be developed in depth in this subject. The subject of Mathematics will provide some of the calculation tools that will be used in the treatment of Quantum Mechanics and the spectroscopy that is done in the subject of Physical Chemistry II.

 

 

 

3. Justification in the curriculum, relation to other subjects and to the profession

The objective of the subject is the study of matter from the atomic-molecular point of view  using the tools provided by Quantum Mechanics and the study of molecular spectra. The  6 credit obligatory subject belongs to the module II: Fundamentals of Chemistry. This subject establishes the fundaments about the atomic and molecular structure and how to obtain atomic and molecular properties.The different points studied in this course will be developed in more depth in different subjects of the Degree in Chemistry.
Physical Chemistry II is an important subject for the future of the students since more than 50% of the GDP of the USA and the European Union is based on applications derived from Quantum Mechanics. It is a basic subject to deal with more complex issues in the field of Physical Chemistry such as the study of polyatomic molecules, chemical reactivity, statistical thermodynamics, etc.
 

 

 


4. Degree competences achieved in this course
Course competences
Code Description
CB01 Prove that they have acquired and understood knowledge in a subject area that derives from general secondary education and is appropriate to a level based on advanced course books, and includes updated and cutting-edge aspects of their field of knowledge.
CB03 Be able to gather and process relevant information (usually within their subject area) to give opinions, including reflections on relevant social, scientific or ethical issues.
E08 Know the principles of quantum mechanics and their application to the structure of atoms and molecules
E14 Know and know how to apply the metrology of chemical processes, including quality management
E15 Know how to handle the standard chemical instrumentation and be able to elaborate and manage standardized procedures of work in the laboratory and chemical industry
E16 Plan, design and develop projects and experiments
E17 Develop the ability to relate to each other the different specialties of Chemistry, as well as this one with other disciplines (interdisciplinary character)
G01 Know the principles and theories of Chemistry, as well as the methodologies and applications characteristic of analytical chemistry, physical chemistry, inorganic chemistry and organic chemistry, understanding the physical and mathematical bases that require
G02 Be able to gather and interpret data, information and relevant results, obtain conclusions and issue reasoned reports on scientific, technological or other problems that require the use of chemical tools
G04 Know how to communicate, orally and in writing, the knowledge, procedures and results of chemistry, both specialized and non-specialized
T10 Ability to use specific software for chemistry at user level
T11 Ability to obtain bibliographic information, including Internet resources
5. Objectives or Learning Outcomes
Course learning outcomes
Description
Ability to solve chemical problems applying the proper methodologies of physical chemistry
Ability to correctly use scientific language.
Ability to search, understand and use relevant bibliographic and technical information.
Ability to understand and predict the behavior and reactivity of atoms and molecules from their structural characteristics, which can be determined from spectroscopic data or quantum chemical calculations
Additional outcomes
Description
Ability to use scientific language correctly - Ability to seek to understand and use relevant bibliographic and technical information. - Develop the ability to work as a team in seminars and laboratory sessions.
6. Units / Contents
  • Unit 1: ORIGINS OF QUANTUM MECHANICS. Classical Theoretical Physics in the late 19th century. Radiation of the black body. Planck's hypothesis. Photoelectric effect. Compton effect. Atomic spectra. Atomic Bohr models. Insufficiency of this model. Correspondence principle. Wave-corpuscle duality. De Broglie's hypothesis. Heisenberg's uncertainty principle. Uncertainty relations of position-moment and time-energy.
    • Unit 1.1:
    • Unit 1.2:
  • Unit 2: BASIC ELEMENTS OF QUANTUM MECHANICS. Schrödinger wave equation. Hamiltonian operator. Stationary states. Interpretation of the wave function. Construction rules of quantum operators. Operator algebra. Quantum Mechanics postulates. Fundamental consequences of the postulates.
  • Unit 3: MECHANO-QUANTUM STUDY OF SOME SIMPLE SYSTEMS WITH LINEAR MOVEMENT Free particle. Particle in a one-dimensional box. Quantum numbers. Residual energy at the zero point. Particle in a three-dimensional box. Degenerate states. Potential barriers. Tunnel effect. One-dimensional harmonic oscillator. Comparison of classical and quantum results. Reduction of the two-particle problem to the one-particle problem
  • Unit 4: MOVEMENT IN A CENTRAL FIELD. The angular momentum in Quantum Mechanics. Spherical polar coordinates. Functions and values of the operators and. Spherical harmonics. Spatial quantization. Central force fields. System of two particles with a central potential. Rigid rotor. The hydrogen atom as a central force system. Solution of the radial equation for a coulomb potential. Hydrogen orbitals. Physical meaning. Representation. Probability distribution functions. Interaction with a magnetic field: spatial quantization Electronic spin.
  • Unit 5: POLYELECTRONIC ATOMS. Fundamental state of the He atom. Pauli's exclusion principle. Slater's determinants. Approximate methods for solving the Schrödinger equation. Method of variations. Theory of perturbations. Comparison of both methods for the fundamental state of the He atom. Angular momentum in polyelectronic atoms. Spectral terms corresponding to an electronic configuration. Hund's rule. Spin-orbit interaction. J-j coupling. Periodic system of the elements Aufbau principle Zeeman effect. Atomic spectra. Selection rules. Fine structure of the spectra.
  • Unit 6: ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES. Molecular hamiltonian. Born-Oppenheimer's approximation. Hydrogen ion molecule. Molecular Orbital Method. OM-CLOA approximation and application to the hydrogen ion molecule Types and symmetry of OM. Potential energy curves. Treatment of the hydrogen molecule by the OM method. Interaction of configurations. Electronic configurations of homonuclear diatomic molecules Correlation diagrams. Molecular electronic terms. Treatment of the heteronuclear diatomic molecules by the OM method. Valence-binding method
  • Unit 7: MOLECULAR SPECTROSCOPY BASICS. Simplified treatment of the radiation-matter interaction by means of the time-dependent perturbation theory. Probability of transition. Dipolar moment of transition. Selection rules. Types of spectroscopy. Kinetics of radiation absorption and emission processes: Einstein's coefficients. Spontaneous emission. Mean radiant life time. Population inversion. Stimulated emission amplification. Lasers. Shape and width of lines. Lambert-Beer law.
    • Unit 7.1:
    • Unit 7.2:
  • Unit 8: LABORATORY PRACTICES : 1.- Representation of atomic and molecular orbitals with Matlab Rotation-vibration spectrocopy: IR spectrum of CO. 3.- Atomic emission spectroscopy. Atomic spectra: Hydrogen. Calculation of spectral terms of an alkaline metal. 4- UV-Visible absorption spectrum of a dye.
7. Activities, Units/Modules and Methodology
Training Activity Methodology Related Competences ECTS Hours As Com Description
Class Attendance (theory) [ON-SITE] Lectures E08 G01 G02 0.8 20 N N Presential teaching where the theoretical concepts and resolution of standard exercises will be taught. (G1, G2, E8 ) The student will be given the best resources to prepare the teaching activities and will be encouraged to participate with suggestions, questions, etc. that may arise during their work in the classroom or during the personal work that each student has done outside the classroom. The student will have the material related to the subject in the Virtual Campus (Moodle) and on the website of the teachers of the subject. To teach the subject, both the blackboard and transparencies or Power Point presentations will be used. We will choose, in each case, the means that will allow the student to learn better the objectives previously proposed for this subject. Presential teaching where the theoretical concepts and resolution of standard exercises will be taught. (G1, G2, E8 ) The student will be given the best resources to prepare the teaching activities and will be encouraged to participate with suggestions, questions, etc. that may arise during their work in the classroom or during the personal work that each student has done outside the classroom. The student will have the material related to the subject in the Virtual Campus (Moodle) and on the website of the teachers of the subject. To teach the subject, both the blackboard and transparencies or Power Point presentations will be used. We will choose, in each case, the means that will allow the student to learn better the objectives previously proposed for this subject.
Study and Exam Preparation [OFF-SITE] Self-study E17 G01 2.6 65 N N The student will study the theoretical concepts presented in the master classes and will work on the problems proposed in the seminars
Workshops or seminars [ON-SITE] Problem solving and exercises E08 G01 G02 G04 0.56 14 N N Problem solving by the student, previously raised and guided by the teacher.
Laboratory practice or sessions [ON-SITE] Practical or hands-on activities E08 E14 E17 G02 G04 T10 0.52 13 Y Y Handling of laboratory material, use of basic techniques and operations, obtaining and analysing results (G2, G4, E8, E17, T7, T8, T10)
Problem solving and/or case studies [ON-SITE] Problem solving and exercises CB01 E08 G01 G02 0.24 6 Y N The student will autonomously solve a series of practical cases.
Other off-site activity [OFF-SITE] Practical or hands-on activities T11 0.4 10 Y Y Previous study and elaboration of reports related to the practical activities. Study after the realization of the missions
Computer room practice [ON-SITE] Practical or hands-on activities G01 G02 T10 0.12 3 Y Y The student will make a practical assumption using the methodology and appropriate software and guided by the teacher.
Study and Exam Preparation [OFF-SITE] Self-study E08 E14 G01 0.6 15 Y N
Mid-term test [ON-SITE] Assessment tests CB01 CB03 E08 G01 G02 0.06 1.5 Y N The student will solve a series of questions and perform exercises
Final test [ON-SITE] Assessment tests E08 G01 0.1 2.5 Y Y The student will study autonomously examples proposed in class
Total: 6 150
Total credits of in-class work: 2.4 Total class time hours: 60
Total credits of out of class work: 3.6 Total hours of out of class work: 90

As: Assessable training activity
Com: Training activity of compulsory overcoming (It will be essential to overcome both continuous and non-continuous assessment).

8. Evaluation criteria and Grading System
Evaluation System Continuous assessment Non-continuous evaluation * Description
Mid-term tests 30.00% 0.00% Two 1.5 hour written tests during class time to evaluate the learning of the contents taught in the classes and seminars
Final test 30.00% 80.00% A comprehensive global written examen will be done to evaluate learning in theory and problems.
Laboratory sessions 20.00% 20.00% Participate actively in the practical laboratory classes. The skill acquired in the handling of the different systems will be valued, as well as the adequate elaboration of the proposed questionnaires for these practical activities and the laboratory notebook.
Assessment of active participation 20.00% 0.00% To make a continuous evaluation on knowledge based on the resolution and exposition of the proposed problems, resolution of test and other types of activities that are proposed.
Total: 100.00% 100.00%  
According to art. 6 of the UCLM Student Evaluation Regulations, it must be provided to students who cannot regularly attend face-to-face training activities the passing of the subject, having the right (art. 13.2) to be globally graded, in 2 annual calls per subject , an ordinary and an extraordinary one (evaluating 100% of the competences).

Evaluation criteria for the final exam:
  • Continuous assessment:
    The student will take into account the following clarifications:

    - Passing both tests gives the option of not having to take the final test. To do so, it will be necessary to pass each of them with a minimum point score of 5. They can be compensated as long as the student has at least a 4 in one of them and 7 in the other.

    - Attendance at the laboratory sessions is obligatory. As well as the delivery of the memory of the work done in the laboratory.
  • Non-continuous evaluation:
    The final test note will contribute to 80 % of the subject note and the remaining 20 % will be the laboratory note.
    The final test will be different from the one carried out for the continuous evaluation, since 100% of the competences must be evaluated.

Specifications for the resit/retake exam:
In the extraordinary exam, the mark obtained in the laboratory practice classes of the ordinary exam will be kept and a global exam of the subject will be carried out, which will be passed with a 5/10.
Specifications for the second resit / retake exam:
The same methodology will be followed as for the extraordinary call.
9. Assignments, course calendar and important dates
Not related to the syllabus/contents
Hours hours

Unit 1 (de 8): ORIGINS OF QUANTUM MECHANICS. Classical Theoretical Physics in the late 19th century. Radiation of the black body. Planck's hypothesis. Photoelectric effect. Compton effect. Atomic spectra. Atomic Bohr models. Insufficiency of this model. Correspondence principle. Wave-corpuscle duality. De Broglie's hypothesis. Heisenberg's uncertainty principle. Uncertainty relations of position-moment and time-energy.
Activities Hours
Class Attendance (theory) [PRESENCIAL][Lectures] 4
Study and Exam Preparation [AUTÓNOMA][Self-study] 4
Workshops or seminars [PRESENCIAL][Problem solving and exercises] 2.5
Mid-term test [PRESENCIAL][Assessment tests] .35
Final test [PRESENCIAL][Assessment tests] .36

Unit 2 (de 8): BASIC ELEMENTS OF QUANTUM MECHANICS. Schrödinger wave equation. Hamiltonian operator. Stationary states. Interpretation of the wave function. Construction rules of quantum operators. Operator algebra. Quantum Mechanics postulates. Fundamental consequences of the postulates.
Activities Hours
Class Attendance (theory) [PRESENCIAL][Lectures] 2
Study and Exam Preparation [AUTÓNOMA][Self-study] 9
Workshops or seminars [PRESENCIAL][Problem solving and exercises] 1.5
Problem solving and/or case studies [PRESENCIAL][Problem solving and exercises] 1
Mid-term test [PRESENCIAL][Assessment tests] .37
Final test [PRESENCIAL][Assessment tests] .36

Unit 3 (de 8): MECHANO-QUANTUM STUDY OF SOME SIMPLE SYSTEMS WITH LINEAR MOVEMENT Free particle. Particle in a one-dimensional box. Quantum numbers. Residual energy at the zero point. Particle in a three-dimensional box. Degenerate states. Potential barriers. Tunnel effect. One-dimensional harmonic oscillator. Comparison of classical and quantum results. Reduction of the two-particle problem to the one-particle problem
Activities Hours
Class Attendance (theory) [PRESENCIAL][Lectures] 2
Study and Exam Preparation [AUTÓNOMA][Self-study] 9
Workshops or seminars [PRESENCIAL][Problem solving and exercises] 1
Problem solving and/or case studies [PRESENCIAL][Problem solving and exercises] 1
Mid-term test [PRESENCIAL][Assessment tests] .37
Final test [PRESENCIAL][Assessment tests] .36

Unit 4 (de 8): MOVEMENT IN A CENTRAL FIELD. The angular momentum in Quantum Mechanics. Spherical polar coordinates. Functions and values of the operators and. Spherical harmonics. Spatial quantization. Central force fields. System of two particles with a central potential. Rigid rotor. The hydrogen atom as a central force system. Solution of the radial equation for a coulomb potential. Hydrogen orbitals. Physical meaning. Representation. Probability distribution functions. Interaction with a magnetic field: spatial quantization Electronic spin.
Activities Hours
Class Attendance (theory) [PRESENCIAL][Lectures] 4
Study and Exam Preparation [AUTÓNOMA][Self-study] 11
Workshops or seminars [PRESENCIAL][Problem solving and exercises] 3
Problem solving and/or case studies [PRESENCIAL][Problem solving and exercises] 1
Study and Exam Preparation [AUTÓNOMA][Self-study] 7
Mid-term test [PRESENCIAL][Assessment tests] .41
Final test [PRESENCIAL][Assessment tests] .36

Unit 5 (de 8): POLYELECTRONIC ATOMS. Fundamental state of the He atom. Pauli's exclusion principle. Slater's determinants. Approximate methods for solving the Schrödinger equation. Method of variations. Theory of perturbations. Comparison of both methods for the fundamental state of the He atom. Angular momentum in polyelectronic atoms. Spectral terms corresponding to an electronic configuration. Hund's rule. Spin-orbit interaction. J-j coupling. Periodic system of the elements Aufbau principle Zeeman effect. Atomic spectra. Selection rules. Fine structure of the spectra.
Activities Hours
Class Attendance (theory) [PRESENCIAL][Lectures] 2
Study and Exam Preparation [AUTÓNOMA][Self-study] 5
Workshops or seminars [PRESENCIAL][Problem solving and exercises] 2
Final test [PRESENCIAL][Assessment tests] .35

Unit 6 (de 8): ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES. Molecular hamiltonian. Born-Oppenheimer's approximation. Hydrogen ion molecule. Molecular Orbital Method. OM-CLOA approximation and application to the hydrogen ion molecule Types and symmetry of OM. Potential energy curves. Treatment of the hydrogen molecule by the OM method. Interaction of configurations. Electronic configurations of homonuclear diatomic molecules Correlation diagrams. Molecular electronic terms. Treatment of the heteronuclear diatomic molecules by the OM method. Valence-binding method
Activities Hours
Class Attendance (theory) [PRESENCIAL][Lectures] 2
Study and Exam Preparation [AUTÓNOMA][Self-study] 5
Workshops or seminars [PRESENCIAL][Problem solving and exercises] 2
Final test [PRESENCIAL][Assessment tests] .35

Unit 7 (de 8): MOLECULAR SPECTROSCOPY BASICS. Simplified treatment of the radiation-matter interaction by means of the time-dependent perturbation theory. Probability of transition. Dipolar moment of transition. Selection rules. Types of spectroscopy. Kinetics of radiation absorption and emission processes: Einstein's coefficients. Spontaneous emission. Mean radiant life time. Population inversion. Stimulated emission amplification. Lasers. Shape and width of lines. Lambert-Beer law.
Activities Hours
Class Attendance (theory) [PRESENCIAL][Lectures] 4
Study and Exam Preparation [AUTÓNOMA][Self-study] 12
Workshops or seminars [PRESENCIAL][Problem solving and exercises] 2
Problem solving and/or case studies [PRESENCIAL][Problem solving and exercises] 3
Study and Exam Preparation [AUTÓNOMA][Self-study] 8
Final test [PRESENCIAL][Assessment tests] .36

Unit 8 (de 8): LABORATORY PRACTICES : 1.- Representation of atomic and molecular orbitals with Matlab Rotation-vibration spectrocopy: IR spectrum of CO. 3.- Atomic emission spectroscopy. Atomic spectra: Hydrogen. Calculation of spectral terms of an alkaline metal. 4- UV-Visible absorption spectrum of a dye.
Activities Hours
Study and Exam Preparation [AUTÓNOMA][Self-study] 10
Laboratory practice or sessions [PRESENCIAL][Practical or hands-on activities] 13
Other off-site activity [AUTÓNOMA][Practical or hands-on activities] 10
Computer room practice [PRESENCIAL][Practical or hands-on activities] 3
Computer room practice [PRESENCIAL][Practical or hands-on activities] 15

Global activity
Activities hours
10. Bibliography and Sources
Author(s) Title Book/Journal Citv Publishing house ISBN Year Description Link Catálogo biblioteca
 
A, Requena y J. Zuñiga Espectroscopia Madrid Pearson Educación 84-205-3677-6. 2004  
A. Requena y J. Zúñiga Química Física: Problemas de Espectroscopia Madrid Prentice Hall 8483223678 2007  
G. R. Mortimer Physical Chemistry libro electronico San Diego USA Academic Press 9780125083454. 97800 2000  
I. N. Levine ( traduccion A, Requena et al.) Quimica Cuantica 5 th ed. Madrid Prentice Hall 84-205-3096-4. 2005  
I.N. Levine Problemas de Fisico Química Mc Graw Hill 84-481-9833-6 2005 Ficha de la biblioteca
I.N. Levine, Vol. 2 Fisicoquímica Madrid McGraw-Hill 84448106172 2004  
J . Bertrán Rusca y col Química Cuántica Madrid Sintesis 84-7738-742-7 2002  
L.E. Bailey y M:D.Troitiño la Quimica Cuantica en 100 problemas. Madrid UNED 9788476654637 2004  
N. B . Sing Physical Chemistry libro electronico Nueva Delhi New Age International 9788122424034. 97881 2009 http://eds.b.ebscohost.com/eds/detail/detail?vid=1&sid=fc96fcc9-0f40-41ac-8b90-f9ff8318d12b%40pdc-v-sessmgr03&bdata=Jmxhbmc9ZXMmc2l0ZT1lZHMtbGl2ZQ%3d%3d#AN=307445&db=nlebk  
P. Atkins, J. de Paula Physical Chemistry 8th ed Oxford U.K Oxford University Press 0-19-870072-5 2006 Hay diferentes ediciones  
P.W. Atkins Fisicoquímica Madrid Panamerica 9789500612487 2008  



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