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Course Information
Course Unit Title : Quantum Theory of Atoms in Molecules
Course Unit Code : 01FZK6147
Type of Course Unit : Optional
Level of Course Unit : Second Cycle
Year of Study : Preb
Semester : 255.Semester
Number of ECTS Credits Allocated : 6,00
Name of Lecturer(s) : ---
Course Assistants :
Learning Outcomes of The Course Unit : To describe electron density function in molecules
To describe critical points in molecules
To discuss energy densities at the bond critical points
To learn bond properties related with topological parameters derived from quantum theory of atoms in molecules
To use AIMALL package programme
Mode of Delivery : Face-To-Face
Prerequisities and Co-requisities Courses : Unavailable
Recommended Optional Programme Components : Unavailable
Course Contents : The topology of the electron density, The bond and virial paths, Bond properties, The electron density at the BCP, The Laplacian of the electron density, The bond ellipticity, Energy densities at the BCP, Electron delocalization between bonded atoms, atomic properties, Atomic contribitions to vibrational infrared absoption intensities, Atomic contributions to magnetizabilities of closed-shell molecules, ELF topology, Aromaticity analysis by means of the quantum theory of atoms in molecules, AIMALL package programme.
Languages of Instruction : Turkish
Course Goals : To learn basic principles of relevant to quantum theory of atoms in molecules
To explain properties of molecular crystals and complexes by means of quantum thoery of atoms in molecules
To explain aromaticity of molecules by means of quantum theory of atoms in molecules
To compare relationships between quantum theory of atoms in molecules and the interaction energies of different kinds of hydrogen bonds
Course Aims : Learning of quantum theory of atoms in molecules
WorkPlacement   Not Available
Recommended or Required Reading
Textbook : 1) Bader FW (1994) Atoms in Molecules: A Quantum Theory. Clarendon Press,Oxford

2)Matta CF, Boyd RJ (Eds.) (2007) The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design. Wiley-VCH, Weinheim

3)Keith TA (2010) AIMAll program Version 10.12.11. http://aim.
Additional Resources : Not avaiable
Material Sharing
Documents : Not avaiable
Assignments : Not avaiable
Exams : Not avaiable
Additional Material : Not avaiable
Planned Learning Activities and Teaching Methods
Lectures, Practical Courses, Presentation, Seminar, Project, Laboratory Applications (if necessary)
ECTS / Table Of Workload (Number of ECTS credits allocated)
Student workload surveys utilized to determine ECTS credits.
Activity :
Number Duration Total  
Course Duration (Excluding Exam Week) :
14 3 42  
Time Of Studying Out Of Class :
14 3 42  
Homeworks :
4 10 40  
Presentation :
0 0 0  
Project :
0 0 0  
Lab Study :
0 0 0  
Field Study :
0 0 0  
Visas :
1 20 20  
Finals :
1 25 25  
Workload Hour (30) :
30  
Total Work Charge / Hour :
169  
Course's ECTS Credit :
6      
Assessment Methods and Criteria
Studies During Halfterm :
Number Co-Effient
Visa :
1 60
Quiz :
1 20
Homework :
1 20
Attendance :
0 0
Application :
0 0
Lab :
0 0
Project :
0 0
Workshop :
0 0
Seminary :
0 0
Field study :
0 0
   
TOTAL :
100
The ratio of the term to success :
50
The ratio of final to success :
50
TOTAL :
100
Weekly Detailed Course Content
Week Topics  
1 The topology of the electron density
 
2 The bond and virial paths
 
3 Bond properties
 
4 The electron density at the BCP
 
5 The Laplacian of the electron density
 
6 The bond ellipticity
 
7 Energy densities at the BCP
 
8 Electron delocalization between bonded atoms
 
9 atomic properties
 
10 Atomic contribitions to vibrational infrared absoption intensities
 
11 Atomic contributions to magnetizabilities of closed-shell molecules
 
12 ELF topology
 
13 Aromaticity analysis by means of the quantum theory of atoms in molecules
 
14 AIMALL package programme
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0
 
0