The main goal of the subject is the study of chemical-physical systems from a microscopic point of view, in such a way that the individual properties of the atomic-molecular systems that constitute matter can be related to their macroscopic properties, previously studied in Physical Chemistry I. For this, Quantum Chemistry is applied to study atoms and molecules, whose predicted properties from computational calculations, are compared with the experimental data obtained by several spectroscopic techniques. By means of Statistical Thermodynamics, different physicochemical features of the macroscopic systems are determined from their microscopic properties. Physical Chemistry II includes a series of Computer and Laboratory Practices that allow the student to perform quantum-mechanical simulations using computer programs and obtaining experimental data in systems of interest, respectively.

The student should be able to understand the principles of Quantum Chemistry, Spectroscopy and Statistical Thermodynamics and apply them to chemical processes. Likewise, the student must acquire skills in computational chemistry calculations and in the recording of spectra with conventional techniques. To get the ability to select different instrumental techniques, simple or combined, for the characterization of chemical substances.

The above tasks will be complemented with the following transversal competences:

-Being able to talk, in an understandable way, about phenomena and processes related to Chemistry and related subjects.

-Being able to relate Chemistry with other disciplines, as well as understand its impact on today's society and the importance of the industrial chemical sector.

1. Quantum Chemistry. Fundamentals: wave function and Schrödinger equation. Uncertainty principle

2. Quantum Chemistry. Application to the study of simple systems: Translational movement. Vibrational movement. Angular momentum and rotational movement

3. Atomic structure: Hydrogen-like atoms. Polyelectronic atoms: The Variational Method. Pauli exclusion principle. Hartree-Fock method. Spectral term symbols

4. Molecular Structure: Molecular orbital theory. Electronic configurations. Molecular term symbols. Computational Quantum Chemistry.

5. Fundamentals of Spectroscopy: Radiation-matter interaction. Absorption and emission phenomena. Raman effect. Rotational spectroscopies: microwave and Raman spectra in diatomic molecules.

6. Vibrational spectroscopies: IR and Raman spectra of vibration in diatomic molecules. Rotational structure. Normal modes of vibration. IR and Raman spectra in polyatomic molecules. Characteristic bands of functional groups.

7. Electronic spectroscopy: Absorption spectra in diatomic molecules. Chromophores. Charge transfer complexes. Fluorescence and phosphorescence. Quantum yield and lifetime. Lasers. UV and X-ray photoelectron spectra

8. Resonance spectroscopies: Basics of nuclear magnetic resonance and electron spin resonance. Chemical shifts and spin-spin coupling.

9. Statistical Thermodynamics: Fundamentals. Molecular partitions functions. Canonical partition function. Calculation of thermodynamic quantities. Equilibrium constant.



Computational Practices: practices in Computational Chemistry.



Laboratory Practices: practices in FT-IR, UV / Vis absorption and fluorescence spectroscopies.

Physical Chemistry II consists of classroom sessions, where theoretical aspects are developed, problems are addressed and seminars of the subject are established, as well as computational practices and experimental practices



Computer and laboratory practices are mandatory.



Computational practices (quantum-mechanical calculations) will be carried out over the first semester.



Laboratory practices (spectroscopy) will be carried out throughout the second semester.

• Final Assessment System
• Tools and qualification percentages:
  • Written test to be taken (%): 75
  • Realization of Practical Work (exercises, cases or problems) (%): 10
  • Individual works (%): 10
  • Team projects (problem solving, project design)) (%): 5

- Final test and other classroom activities: 75% of the grade

- Computational and laboratory practices (including reports): 25% of the grade.



In any case, it is necessary to obtain at least 35% of each part to pass the subject.

Not attending to the ordinary exam is sufficient to resign the subject.

The same items as in the ordinary call. The qualifications obtained during the computational practices and in the laboratory will be saved for the extraordinary exam.



Not attending to the ordinary exam is sufficient to resign the subject.

Lab coat, lab glasses and lab notebook

Basic bibliography

P. Atkins, J.de Paula, "Elements of Physical Chemistry", 6th ed. Oxford University Press, 2013.

P. Atkins, J.de Paula, "Química Física", 8th ed., Panamericana, 2008 / "Physical Chemistry", 11th ed., Oxford University Press, 2017.

I. N. Levine, "Physical Chemistry", 6th ed., Mac Graw Hill, 2009.

R.J.Silbey and R.A. Alberty, "Kimika Fisikoa", Euskal Herriko Unibertsitatea, 2006.

E.H. Brittain, W.O. George and C.H. Well, "Introduction to Molecular Spectroscopy. Theory and Experiment", Academic Press, 1970.

Practical Reports, UPV/EHU

In-depth bibliography

A. Requena and J. Zúñiga, "Espectroscopía", Pearson Prentice-Hall, 2004.
J.M. Hollas, "Modern Spectroscopy" (4th ed.), Wiley, 2003.
J. Bertran, V. Branchadell, M. Moreno and M. Sodupe, "Química Cuántica", Síntesis, 2002.
A.M. Harlpern, "Experimental Physical Chemistry. A Laboratory Textbook", 3rd ed., Prentice, 2006.

Journals

Journal of Chemical Education
Education in Chemistry
Journal of Physical Chemistry

Web addresses

http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/cre_index.cgi
http://webbook.nist.gov/chemistry
http://www.chemtube3d.com
https://ocw.mit.edu/courses/chemistry/5-61-physical-chemistry-fall-2007/lecture-notes/
https://chem.libretexts.org/Core/Physical_and_Theoretical_Chemistry