IDENTIFYING DATA 2010_11
Subject (*) QUANTUM PHYSICS AND CHEMISTRY Code 20635257
Study programme
Nanoscience and Nanotechnology (2010)
 Cycle 2nd
Descriptors Credits Type Year Period
5 Optional Only annual
Language
Català
Department Química Física i Inorgànica
Coordinator
E-mail
Lecturers
Web
General description and relevant information Acquisition of basic knowledge of the Statistical Thermodynamics, Molecular Dynamics and Quantum Mechanical treatment of systems in condensed phases and excited states.

Competences
Type A Code Competences Specific
  Research
  AR13 Knowledge of the conceptual bases of statistical mechanics.
  AR14 Understanding the physics and chemistry of excited states.
  AR15 Using mathematical tools properly in the field of theoretical chemistry.
  AR16 Knowledge of the basic concepts in solid state science.
Type B Code Competences Transversal
  Research
  BR3 Capacitat de gestió de la informació.
  BR4 Capacitat d’organització i planificació.
Type C Code Competences Nuclear
  Common
  CC6 Acquiring basic IT skills

Learning aims
Objectives Competences
Knowledge of the conceptual bases of statistical mechanics. AR13
 BR3
BR4
 CC6
Understanding the physics and chemistry of excited states. AR14
 BR3
Using mathematical tools properly in the field of theoretical chemistry. AR15
 BR3
Knowledge of the basic concepts in solid state science. AR16

Contents
Topic Sub-topic
First part: preliminary concepts Item 1. (3 hours)
Introduction. Review concepts of quantum mechanics. Harmonic oscillators. Angular momentum. Rigid rotor corresponding to two particles. Hydrogen atom. Spin. Variational and Perturbational methods.

Item 2. (3 hours)
Born-Oppenheimer approximation. Potential energy surfaces. Conformers and isomers. Chemical reactions. Molecular mechanics.

Item 3. (3 hours + 1 problems)
Molecular symmetry. Symmetry elements and operators. Point groups Symmetry. Representations.
Second part: Electronic structure Item 4. (9 hours + 6 hours of practice)
Slater determinants. Hartree-Fock method. Electronic configurations. Roothaan equation. Bases. Systems based on open layers. Spectral terms. Relativistic effects. UHF and ROHF methods. Pseudopotencials methods. Semiempirical methods.

Item 5. (6 hours + 4 hours of practice)
Method of interaction configurations. Multiconfiguracional autoconsistent method. Möller-Plesset method. Coupled cluster method. Valence-binding method. Functionals of density. Theorems of Hohenberg and Kohn. Kohn-Sham method. Multilayer Method.

Item 6. (3 hours + 3 hours of practice)
Analysis of the wavefunction. Molecular properties. Qualitative molecular orbital theory. Chemical bond. Intermolecular interactions. Structure of nanoparticles. Quantum dots.
Third part: Movement and interaction with nuclear radiation Item 7. (7 hours + 6 hours of practice)
Molecular rotation. Normal modes of vibration. Characterization of minimum transition states. Transition state theory. Classical and ab initio molecular dynamics. Quantum treatment of nuclear motion. Tunneling effect. Crossover states. Electron transfer reactions.

Tema 8. (3 hores + 2 de problemes)
Espectroscòpies rotacional, vibracional i electrònica. Fotoquímica.
Item 8. (3 hours + 2 hours of problems)
Rotational, vibrational and electronic spectroscopy. Photochemistry.
Practicals: Laboratory sessions Practice 1: Potential energy surfaces. Equilibrium geometries.

Practice 2: Analysis of canonical and localized molecular orbitals.

Practice 3: Methods of interaction configurations and multiconfiguracional autoconsistent.

Practice 4: Methods Möller-Plesset and coupled cluster. Kohn-Sham method. Methods multilayer.

Practice 5: Conformational changes. Reaction paths. Transition states.

Practice 6: Normal modes of vibration and spectroscopic properties. Calculation of properties.

Lab 7: Molecular dynamics.

Planning
Methodologies  ::  Tests
  Competences (*) Class hours Hours outside the classroom (**) Total hours
Introductory activities
2 0 2
 
Lecture
22 44 66
Assignments
5 10 15
Seminars
10 10 20
 
Personal tuition
8 0 8
 
Extended-answer tests
3 3 6
Objective short-answer tests
4 4 8
 
(*) On e-learning, hours of virtual attendance of the teacher.
(**) The information in the planning table is for guidance only and does not take into account the heterogeneity of the students.

Methodologies
Methodologies
  Description
Introductory activities Two introductory sessions to master the fundamental concepts in this field.
Lecture Lecture sessions on the network (the teachers are distributed among the different universities) to work the theoretical aspects of the subject.
Assignments Working the assignments by the student.
These works have a direct relationship with the content taught in the master session.
Seminars Monitoring the knowledge acquired by students through sessions in small groups. These seminars will also be used to give indications about the seminars some concepts that might need to be strengthen

Personalized attention
 
Personal tuition
Description
Meetings with students either individually or in small groups to answer questions, indicate areas of improvement and guide the overall development of the subject

Assessment
  Description Weight
Extended-answer tests
Tests in which the student must develop various topics, both theoretical and practical.

 70
Objective short-answer tests Proves ràpides, tipus test, per tal de comprovar que l'alumne ha assolit alguns aspectes puntuals de l'assignatura

Quick tests, to assess that the student has acquired some specific aspects of the subject 		20
Others

Seguiment dels alumnes a classe

 10
 
Other comments and second exam session

Sources of information

Basic ANDRÉS, J.; BERTRAN, J. (EDS.), Química Teórica y Computacional, Universitat Jaume I, 2000
  • Paniagua, JC; Alemany, P Química Quàntica. Llibres de l’Índex, 2003
  • Holland P. R., The quantum theory of motion, Cambridge University Press, Cambridge, 2000.
  • Jensen, F., Introduction of Computational Chemistry, Wiley, New York, 1999.
  • Andrés, J.; Bertran, J., Química Teórica y Computacional, Universitat Jaume I, Castelló, 2000.
  • Szabo, A; Ostlund, N. S., Modern quantum chemistry, Introduction to advanced electronic structure theory (First edition, revised), McGraw-Hill, New York, 1989.
  • Manuals dels paquets de càlcul GAMESS i GAUSSIAN i de les interfícies gràfiques corresponents.
Complementary MCQUARRIE, D.A., Statistical Thermodynamics, University Science Books, 1985
LEVINE, R.D., BERSTEIN, R.B., Molecular Reaction Dynamics and Chemical Reactivity, Oxford University Press, 1987
STEINFELD, J.I., FRANCISCO, J.S., HASE, W.L., Chemical Kinetics and Dynamics, (2ª Ed.), Prentice Hall, 1999
WAYNE, C.E., WAYNE, R.P., Photochemistry, Oxford University Press, 1996
CRAMER, C.J., Essentials of Computational Chemisty, Wiley, 2002

Recommendations


 
Other comments
To achieve a good assimilation of the concepts covered in this course, a certain knowledge of the basic tools of quantum mechanics is required. The first theme is a short introduction to them. Also, notions on vector spaces mathematics at the level given in a first year of a degree in experimental sciences, are required. The use of mechanicoquantical computational packages requires a minimum informatics knowledge at user level.
(*)The teaching guide is the document in which the URV publishes the information about all its courses. It is a public document and cannot be modified. Only in exceptional cases can it be revised by the competent agent or duly revised so that it is in line with current legislation.