Molecular Quantum Chemistry
| Title | Μοριακή Κβαντική Χημεία / Molecular Quantum Chemistry |
| Code | ΜΧ021 |
| Faculty | Sciences |
| School | Chemistry |
| Cycle / Level | 2nd / Postgraduate |
| Teaching Period | Winter |
| Common | No |
| Status | Active |
| Course ID | 40003153 |
Programme of Study: PPS of School of Chemistry (2014-2015)
Registered students: 2
| Orientation | Attendance Type | Semester | Year | ECTS |
|---|---|---|---|---|
| Quantum and Computational Chemistry | Compulsory Course | 1 | 1 | 10 |
| Academic Year | 2017 – 2018 |
| Class Period | Winter |
| Faculty Instructors | |
| Weekly Hours | 3 |
| Class ID | 600108020
|
Course Type 2016-2020
- Scientific Area
Course Type 2011-2015
Specific Foundation / Core
Mode of Delivery
- Face to face
Digital Course Content
- e-Study Guide https://qa.auth.gr/en/class/1/600108020
Prerequisites
General Prerequisites
Knowledge of principles of quantum and computational chemistry
Learning Outcomes
They will be able to study the molecular and electronic structure of molecules with quantumchemical and molecular mechanics methods
General Competences
- Apply knowledge in practice
- Retrieve, analyse and synthesise data and information, with the use of necessary technologies
- Generate new research ideas
- Advance free, creative and causative thinking
Course Content (Syllabus)
Molecular Orbitals from variational and perturbational methods – Atomic Orbital basis sets – Hartree-Fock theory – Population analysis and electron density of atoms in molecules – Natural atomic orbitals and bond orbitals – Chemical reactivity – Intermolecular forces (hydrogen and halogen bonding)– Geometry optimization techniques - Density functional theory. Software for quantum chemical and density functional calculations.
Keywords
Molecular orbital, Hartree-Fock, Population analysis
Educational Material Types
- Notes
Use of Information and Communication Technologies
Use of ICT
- Use of ICT in Course Teaching
- Use of ICT in Laboratory Teaching
Description
Use of software for quantum - computational chemistry and molecular modeling
Course Organization
| Activities | Workload | ECTS | Individual | Teamwork | Erasmus |
|---|---|---|---|---|---|
| Seminars | |||||
| Laboratory Work | |||||
| Reading Assigment | |||||
| Written assigments | |||||
| Exams | |||||
| Total |
Student Assessment
Student Assessment methods
- Written Exam with Extended Answer Questions (Summative)
- Written Assignment (Summative)
- Written Exam with Problem Solving (Summative)
Bibliography
Course Bibliography (Eudoxus)
Βιβλία από τη βιβλιοθήκη του Τμήματος
Additional bibliography for study
Books from Department's library
Last Update
02-11-2015
