

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 
: 
FaceToFace

Prerequisities and Corequisities 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 closedshell 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. WileyVCH, 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

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Course Duration (Excluding Exam Week)

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Time Of Studying Out Of Class

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Homeworks

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Presentation

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Project

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Lab Study

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Field Study

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Visas

:


Finals

:


Workload Hour (30)

:


Total Work Charge / Hour

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Course's ECTS Credit

:



Assessment Methods and Criteria
Studies During Halfterm

: 

Visa

: 

Quiz

: 

Homework

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Attendance

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Application

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Lab

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Project

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Workshop

: 

Seminary

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Field study

: 




TOTAL

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The ratio of the term to success

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The ratio of final to success

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TOTAL

: 


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 closedshell molecules



12

ELF topology



13

Aromaticity analysis by means of the quantum theory of atoms in molecules



14

AIMALL package programme



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