5: An Overview of Theoretical Chemistry
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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.
- 5.1: What is Theoretical Chemistry About?
- The science of chemistry deals with molecules including the radicals, cations, and anions they produce when fragmented or ionized. Chemists study isolated molecules (e.g., as occur in the atmosphere and in astronomical environments), solutions of molecules or ions dissolved in solvents, as well as solid, liquid, and plastic materials comprised of molecules. All such forms of molecular matter are what chemistry is about.
- 5.2: Molecular Structure- Theory and Experiment
- Experimental data can only be interpreted, and thus used to extract molecular properties, through the application of theory. So, theory does not replace experiment, but serves both as a complementary component of chemical research (via. simulation of molecular properties) and as the means by which we connect laboratory data to molecular properties.
Contributors and Attributions
Jack Simons (Henry Eyring Scientist and Professor of Chemistry, U. Utah) Telluride Schools on Theoretical Chemistry
Integrated by Tomoyuki Hayashi (UC Davis)