Electronic structures and processes report
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Transcript of Electronic structures and processes report
![Page 1: Electronic structures and processes report](https://reader034.fdocuments.net/reader034/viewer/2022042818/55b9d17bbb61eb1a258b459f/html5/thumbnails/1.jpg)
ELECTRONIC STRUCTURES AND PROCESSES
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INTRODUCTION
• In atomic physics and quantum chemistry, electron configuration is the arrangement of electrons of an atom, a molecule, or other physical structure. It concerns the way electrons can be distributed in the orbital of the given system (atomic or molecular for instance).
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The first period
• Hydrogen has its only electron in the 1s orbital - 1s1, and at helium the first level is completely full - 1s2.
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The second period
• These levels all have the same energy, and so the electrons go in singly at first.
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• B 1s22s22px1
• C 1s22s22px12py
1
• N 1s22s22px12py
12pz1
The next electrons to go in will have to pair up with those already there.
• O 1s22s22px22py
12pz1
• F 1s22s22px22py
22pz1
• Ne 1s22s22px22py
22pz2
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The third period
• all the second level orbitals are full, and so after this we have to start the third period
• The pattern of filling is now exactly the same as in the previous period, except that everything is now happening at the 3-level.
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short version
Mg 1s22s22p63s2 [Ne]3s2
S1s22s22p63s23px
23
py13pz
1
[Ne]3s23px23py
13pz
1
Ar1s22s22p63s23px
23
py23pz
2
[Ne]3s23px23py
23pz
2
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The beginning of the fourth period
• At this point the 3-level orbitals aren't all full - the 3d levels haven't been used yet. But if you refer back to the energies of the orbitals, you will see that the next lowest energy orbital is the 4s - so that fills next.
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• K 1s22s22p63s23p64s1
• Ca 1s22s22p63s23p64s2
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APPLICATIONS OF ELECTRONIC STRUCTURES
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Organic Chemistry
• organic chemistry is generally the second course sequence for students majoring in chemistry or chemical engineering
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Fundamentals of Structure-Reactivity Relationships
• From their first courses in chemistry, all students have at least a rudimentary knowledge of acids as proton donors. Thus, a simple computational exercise they can carry out the first time they use modeling software is one in which they construct a set of related organic protic acids and model electronic charge density associated with the acid proton.
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Experimental Design and Formulation of Testable Hypotheses
• We have used two other somewhat less usual pedagogical applications of the computational features of modeling software to support the laboratory portion of the organic chemistry course.
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Transition States and Reaction Mechanisms
• From about mid-way through a first course in organic chemistry references to reaction mechanism, transition state structures, and the interplay of thermodynamic control and kinetic control are frequent.
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Physical Chemistry
• The physical chemistry curriculum can be divided into the following major segments: thermodynamics and thermochemistry, chemical kinetics, and quantum chemistry.
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Quantum Chemistry
• When using most electronic structure computational packages, the user is faced with a number of different computational approaches: molecular mechanics, ab-initio, semi-empirical, and density functional.
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Thermo chemistry
• An important topic in physical chemistry is the ability to obtain thermo chemical information on unstable species or reaction intermediates and transition state structures.
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Chemical Kinetics
• An excellent example of using electronic structure computations is to have students construct a potential energy diagram along a reaction pathway.
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Chromatography
• As our first example, we describe how electronic structure computations can be used effectively in developing a student's understanding of chromatographic separations.
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Spectroscopy
• Another important topic in analytical chemistry is spectroscopy, the study of the interaction of light with matter.
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Predicting Trends
• In advanced analytical chemistry courses it is possible to enhance understanding of spectroscopic trends by performing calculations for a particular family of molecules.
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Vibrational Spectroscopy
• At this point we wish to address briefly the applications of electronic structure computations in advanced analytical spectroscopy courses and their potential overlap with advanced inorganic courses.