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Introduction to theoretical chemistry special topic 2 semesters

AP4174. Introduction to theoretical chemistry special topic 2 semesters. Aim: introduction to modeling of chemical compounds Classical representation (introduction to chemistry language, what is chemistry?) Introduction to QM and MOs

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Introduction to theoretical chemistry special topic 2 semesters

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  1. AP4174 Introduction to theoretical chemistryspecial topic 2 semesters Aim: introduction to modeling of chemical compounds Classical representation (introduction to chemistry language, what is chemistry?) Introduction to QM and MOs Qualitative approaches, Huckel and Perturbation theory (applications to Structure and Reactivity) Using ab initio codes Solids concepts and applications

  2. Representation and modeling of Molecules • This is an introductory course to present both • the traditional representations of the molecules and the concepts behind • an initiation to quantum mechanics and to orbital theory • No mathematical pre-requisite is necessary. The first part is for beginners in chemistry or physicist not familiar with chemical language. The second part of the course will first justify why QM approach is necessary at the atomic level, next briefly introduce operators and wave functions and finally shows that simple approaches are affordable an only use well known comprehensive tools. With the progression of the course, the mathematics will progressively disappear in favor of pictorialand qualitative descriptions. • Manipulating orbitals, a qualitative view of orbitals. • This is an introductive course on Molecular Orbital theory and modeling. The emphasis is made on concepts such as symmetry preservation and not in calculations. Introduction to calculations methods will focus on the input-outputs and on their validity domain (How to choose them? How to use them? What are the limitations?). The MO theory is applied to prediction and analysis of structures and reactivity. The courses of the two semesters are independent even though it is better to take them successively.

  3. AP4174 Representation and modeling of Molecules

  4. Manipulating orbitals, a qualitative view of orbitals.

  5. Flexibility (lecture and tutorial), please let me know how to adapt. • Code demonstrations • Controls of knowledge. • Questions? Christian MINOTminot@lct.jussieu.fr G6620 Chunsheng GUO50005568@student.cityu.edu.hk

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