Quantum chemistry

After successfully completing this subject, the student must be able to:
· Have a basic idea of the main concepts and theories that relate Quantum Mechanics to the rest of the branches of Chemistry.
· Solve problems, not only qualitatively, but also quantitatively.
· Apply the methodology learned, to more general problems related to subjects that will be taught in more advanced courses.

Application of quantum mechanics to the study of atoms and molecules. Computer lab with special emphasis on the use of computers for the study of atoms and molecules, and python programming.

Theory:
Part 1. Introduction
Part 2. Principies os quantum mechanics
Part 3. The particle in a box
Part 4. Harmonic oscillator and rigid rotor
Part 5. Hydrogen atom
Part 6. Approximate methods in quantum mechanics
Part 7. Polielectronic atoms
Part 8. Molecules


Computer Lab Sessions:

SESSION 1: Introduction to computational methodology. Geometry optimizations.
SESSION 2: Conformational Analysis.
SESSION 3: Chemical reactivity.

"Fisicoquímica", I. N. Levine, 5ªed. McGraw-Hill, 2002.
"Physical Chemistry", I. N. Levine, 6th ed. McGraw-Hill, 2009.
"Atkins Quimica Física", Atkins y de Paula, 8ª ed. Ed. Panamericana, 2008.
"Atkins' Physical Chemistry", Atkins and de Paula, 11th Ed. Oxford University Press, 2018.

BASIC AND GENERAL SKILLS
CG2 - To be able to gather and interpret data, information and relevant results, draw conclusions and issue reasoned scientific or technological reports, technological or other areas requiring the use of knowledge of chemistry problems.
CG3 - To apply both theoretical and practical knowledge acquired and the capacity of analysis and abstraction in the definition and approach to problems, as well as, finding solutions in both academic and professional contexts.
CG5 - To be able to study and learn independently, organizing time, resources, new knowledge and techniques in any scientific or technological discipline.

TRANSVERSAL SKILLS
CT1 - Capacity for analysis and synthesis.
CT4 - Troubleshooting.


SPECIFIC SKILLS
CE13 - Ability to demonstrate knowledge and understanding of essential facts, concepts, principles and theories related to the areas of chemistry.
CE14 - Resolution of qualitative and quantitative problems previously developed models.
CE15 - recognize and analyze new problems and plan strategies to solve them.
CE25 - Ability to relate chemistry to other disciplines.

The student's classroom activities include:
1) Large group lectures: lesson taught by the teacher who may have different forms (theory, problems and/or general examples, general guidelines on the matter ...). The teacher may have the support of audiovisual and computer media but, in general, students do not need to handle them in class. Usually, these classes will follow the contents of a proposed reference manual in the Teaching Guide of the subject. Attendance at these classes is not compulsory.
2) Interactive small group classes (seminars): Group theory and practice in which they propose and solve applications of the theory, problems, exercises ... The student participates actively in these kinds of ways: the teacher will deliver exercises (some of the proposed problems will be provided to the students with enough time ahead), resolution of exercises in the classroom, etc. The teacher may have the support of audiovisual and computer media but in general, students do not need to handle them in class. This includes the assessment tests if any. Attendance at these classes is mandatory.
3) Interactive computer lessons in a small group: these include classes in which students use computers in the computer room (computer classes, use of packages for practical illustration of the theory, etc.). The student participates actively in these kinds of ways: the teacher delivers exercises (some of the proposed problems will be provided to the students with enough time ahead), resolution of exercises in the classroom, etc. This includes the assessment tests if any. Attendance at these classes is mandatory.
4) Blackboard tutorials in a very small group: tutorials scheduled by the teacher and coordinated by the Centre. In general, each student will spend two hours per semester and subject. Further work is proposed like project supervision, clarification of doubts about the theory or practice, problems, exercises, readings, or other tasks proposed like the presentation, exhibition, debate, or comment on individual work done in small groups. In many cases, the teacher will require students to deliver the exercises prior to the conclusion of the tutorial. These deliveries will be included in the schedule of activities to be undertaken by students throughout the course (see the Teaching Guide of the subject concerned). Attendance at these classes is mandatory.

Absences must be duly documented, being accepted health issues and cases falling within the existing university regulations. The mandatory activities not attended will be done within the scheduled time for the subject. All information on this subject relevant to the student is available through the virtual USC.

In general, to attend the interactive classes will be mandatory. Absences must be properly documented.

To pass the subject, it is mandatory to pass the computer lab. "Pass" grade in this lab is achieved by: (1) attending all the classes (a total of 12 hours). and by (2) performing the corresponding exercises that must be uploaded to the Virtual Campus within the indicated deadline. If a student can not attend a lab session because of a justified reason, it is essential that he/she documents it. When possible, the not carried out (and justified) mandatory activities, can be performed on different dates according to the teacher and the class schedule possibilities. Students with a "failed" in the computer lab have automatically failed the subject for the corresponding academic year.

All of the above is also applicable to students that repeat the subject with the exception of the computer lab, which will only have to be repeated if the student did not pass it before. However, the final exam can include lab questions.


The assessment will consist of two parts:
1) Continuous assessment, which in turn may consist of:
i. Exercises in the seminars (Ej_sem)
ii. Working in the tutorials (Tut)
iii. Interactive computer classes (Ord)
2) Final exam (EF)

The student's grade cannot be lower than that of the final exam or that obtained by the continuous assessment.

3) Each previous section accounts for the student's final grade as follows:
Ej_sem + Tut 30%
Ord 10%
EF 60%



Assessment of competences:
Exercises in the seminars: CG3, CG5, CT1, CT4, CE14, and CE15
Interactive computer classes: CG2, CE13 y CE25
Working in the tutorials: CG2, CT1, and CE15
Final exam: CG3, CG5, CT1, CT4, CE13, CE14 and CE15

In cases of fraudulent performance of exercises or tests, the provisions of the 'Normativa de evaluación del rendimiento académico de los estudiantes y de revisión de calificaciones' will apply.

WORK IN THE CLASSROOM ------------------HOURS----- STUDENT PERSONNEL WORK-----------HOURS
Large group lectures -------------------------- 28---------individual or group study ---------------- 50
Interactive small group classes-----------------14----------Solving exercises or other work----------26
Tutorials in very small groups-------------------2----------Development of proposed exercises-------8
Computer interactive lessons with small group--12---------Solving exercises-------------------------10
Total attendance in the classroom --------------56---------Total student's personal work-------------94

This course requires substantial knowledge of mathematics and physics. It is therefore recommended that the student has passed the subjects of maths and physics of the first year.
The student should review the theoretical concepts introduced in the various subjects using the reference manual and abstracts. The degree of success in solving the exercises provides a measure of student preparedness to face the final examination of the subject. Students who have significant difficulties in working the proposed activities must come to the teacher's office during tutorial hours, in order to analyze the problem and to obtain help for solving these difficulties. It is very important when preparing for the review to address some of the exercises at the end of each chapter of the reference manual.

This course requires substantial knowledge of mathematics and physics. It is therefore recommended that the student has passed the subjects of maths and physics of the first year.