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Syllabus 2019-20 - 10312007 - Atomic-Molecular Structure and Spectroscopy (Estructura atómico-molecular y espectroscopia)

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  • Level 1: Tutorial support sessions, materials and exams in this language
  • Level 2: Tutorial support sessions, materials, exams and seminars in this language
  • Level 3: Tutorial support sessions, materials, exams, seminars and regular lectures in this language
DEGREE: Grado en Químicas
FACULTY: FACULTY OF EXPERIMENTAL SCIENCES

ACADEMIC YEAR: 2019-20
SYLLABUS
1. COURSE BASIC INFORMATION
NAME: Atomic-Molecular Structure and Spectroscopy
CODE: 10312007 ACADEMIC YEAR: 2019-20
LANGUAGE: English LEVEL: 2
ECTS CREDITS: 6.0 YEAR: 3 SEMESTER: PC
 
2. LECTURER BASIC INFORMATION
NAME: PARTAL UREÑA, FRANCISCO
DEPARTMENT: U127 - QUIMÍCA FÍSICA Y ANALÍTICA
FIELD OF STUDY: 755 - QUÍMICA FÍSICA
OFFICE NO.: B3 - 112 E-MAIL: fpartal@ujaen.es P: 953212555
WEBSITE: http://www4.ujaen.es/~fpartal/
LANGUAGE: - LEVEL: 2
 
NAME: PEÑA RUIZ, TOMÁS
DEPARTMENT: U127 - QUIMÍCA FÍSICA Y ANALÍTICA
FIELD OF STUDY: 755 - QUÍMICA FÍSICA
OFFICE NO.: B3 - 112 E-MAIL: truiz@ujaen.es P: 953213648
WEBSITE: http://www10.ujaen.es/conocenos/departamentos/quifis/inicio
LANGUAGE: - LEVEL: 2
 
3. CONTENT DESCRIPTION

Lesson 1.- Fundamentals of Quantum Mechanics (3 hours)

  • Origins of Quantum Mechanics
  • Operators. Eigenvalues equations.
  • Hermitian operators. Commutation.
  • The postulates of Quantum Mechanics.
  • Superposition principle

Lesson 2.- Using Quantum Mechanics. Symple Systems (2 hours)

  • The free particle in one dimension.
  • The particle in a one-dimensional box.
  • The particle in a two- and three-dimensional box. Degeneracy.
  • Tunneling.
  • Harmonic oscillator.

Lesson 3.- Angular momentum in Quantum Mechanics (3 hours)

  • Angular momentum operators
  • Rigid rotor
  • Angular momentum coupling.
  • Ladder operators. Coupled angular momentum eigenfunctions.

 Lesson 4.- Atomic structure. Hydrogen atom (3 hours)

  • The hydrogen atom
  • Radial function properties
  • Orbital angular momentum
  • Electronic spin
  • States of the hydrogen atom. Hydrogenlike orbitals.

Lesson 5.- Atomic structure. Polyelectronic atoms (3 hours)

  • Approximation methods in Quantum Mechanics. Variation method. Perturbation method.
  • Electron configuration. Aufbau principle.
  • Spin - Orbit interaction.

Lesson 6.- Electronic structure of diatomic molecules (3 hours)

  • The hydrogen molecule and other homonuclear diatomic molecules. LCAO and VB methods
  • Configuration interaction
  • Molecular electronic terms
  • Heteronuclear diatomic molecules

Lesson 7.- Electronic structure of polyatomic molecules (3 hours)

  • Localized bonds
  • Hybrid orbitals. Hybridization models.
  • Delocalized bonds.
  • Conjugated organic compounds. Hückel's method.

Lesson 8.- Interaction of electromagnetic radiation and matter (3 hours)

  • Absorption and emission. Einstein's coefficients.
  • Selection rules.
  • Spectral line width and intensity. Lambert Beer's law
  • Inelastic scattering. Raman effect

Lesson 9.- Vibrational and rotational spectroscopy of diatomic molecules (3 hours)

  • Fundamentals of vibrations and rotations
  • Centrifugal distortion
  • Vibration-rotation coupling
  • Vibrational anharmonicity. Selection rules
  • Spectroscopic constants from vibrational spectra
  • Analysis of microwave spectra

 Lesson 10.- Vibrational and rotational spectroscopy of polyatomic molecules (3 hours)

  • Rotational spectroscopy of linear molecules
  • Vibrational spectroscopy of polyatomic molecules
  • Characteristic frequencies.
  • Rotational states of non-linear polyatomic molecules

Lesson 11.- Electronic spectroscopy (3 hours)

  • Atomic spectra. General features and selection rules
  • Electronic spectra of diatomic molecules. Vibrational structure and Franck-Condon's principle
  • Polyatomic molecules: chromophores and d-d transitions
  • Emission spectra: Fluorescence and phosphorescence

Lesson 12.- Nuclear Magnetic Resonance (NMR) spectroscopy (3 hours)

  • Nuclear spin
  • Nuclear spin states. Energy
  • Spin - spin coupling
  • Electron Spin Resonance (ESR) spectroscopy
  • External field effect: Stark and Zeeman effects

4. COURSE DESCRIPTION AND TEACHING METHODOLOGY

The theoretical lessons will be explained by using the master class method along 35-38 hours. In addition, 20 hours will be devoted to numerical exercises in seminars. Writting exercises will be proposed to reinforce the theoretical background. In addtion, lists of numerical exercises will be delivered to the students and solved in class.  Other activities could be proposed to the students. 

Students with special educational needs should contact the Student Attention Service (Servicio de Atención y Ayudas al Estudiante) in order to receive the appropriate academic support

5. ASSESSMENT METHODOLOGY

Aspect S2, theory, is assessed by using an exam that includes both questions of theory and numerical exercises. It amounts to 70% of the final marks for this subject.

The exam consists of type test section, a short answer one and a series of numerical exercises

Aspects S1 and S3 account for the remaining 30% of the final marks of the subject. Although these qualifactions will be only considered provided the exam marks amount to 4 points out of 10.

 Competences assessment

S2 - written exam: B3,C4,C6,Q1,Q2.

S1,S3- written exam + other academic tasks: B3,C4,C6,Q1,Q2,Q5.

6. BOOKLIST
MAIN BOOKLIST:
  • Physical chemistry. Edition: 3rd. ed. Author: Engel, Thomas, 1942-. Publisher: Edinburgh: Pearson, cop. 2014  (Library)
  • Atkins' physical chemistry. Edition: 8th ed.. Author: Atkins, Peter William.. Publisher: Oxford : Oxford University Press, 2006.  (Library)
ADDITIONAL BOOKLIST:
  • Molecular quantum mechanics. Edition: 5th ed. Author: Atkins, Peter W. Publisher: Oxford [etc.]: Oxford University Press, 2011  (Library)
  • Quantum chemistry. Edition: 7th ed.. Author: Levine, Ira N.. Publisher: Boston ; Madrid [etc.] : Pearson, cop. 2014  (Library)
  • Modern spectroscopy. Edition: 4th ed. Author: Hollas, J. Michael. Publisher: Chichester [etc.]: John Wiley & Sons, cop. 2003  (Library)