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Chemistry LibreTexts

5: An Overview of Theoretical Chemistry

In this Chapter, many of the basic concepts and tools of theoretical chemistry are discussed only at an introductory level and without providing much of the background needed to fully comprehend them. Most of these topics are covered again in considerably more detail in Chapters 6-8, which focus on the three primary sub-disciplines of the field. The purpose of the present Chapter is to give you an overview of the field that you will learn the details of in these later Chapters. It probably will mainly be of use to undergraduate students using this text to learn about theoretical chemistry; most graduate students and more senior scientists should be able to skip this Chapter or briefly glance through it.

In this chapter, you should have learned about how theory and experiment address chemical structure, bonding, energetics, and change. You were introduced to several experimental probes that involve spectroscopic methods, and the three main sub disciplines of theory were explained briefly to you.

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