Abstract
This chapter first presents an overview of the history of quantum chemistry in order to show how density functional theory (DFT) fits into the field as a whole. In Sect. 1.1, the history of quantum chemistry after the appearance of the Schrödinger equation is briefly reviewed. After surveying the history of theoretical chemistry before the advent of quantum chemistry in Sect. 1.2, the analytical mechanics forming the foundation of the Schrödinger equation is presented in Sect. 1.3. This chapter then introduces the Schrödinger equation and its applications to molecular motions. From a historical standpoint, the derivation of the Schrödinger equation is explained in Sect. 1.4, and the interpretation of the wavefunction, which is controversial even today, is reviewed in Sect. 1.5. To discuss the concept of quantization, the Schrödinger equation is applied to the three basic motions of molecules: translational motion in Sect. 1.6, vibrational motion in Sect. 1.7, and rotational motion in Sect. 1.8. Finally, the quantization of the electronic motion in the hydrogen atom is presented as the simplest electronic state in Sect. 1.9.
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Tsuneda, T. (2014). Quantum Chemistry. In: Density Functional Theory in Quantum Chemistry. Springer, Tokyo. https://doi.org/10.1007/978-4-431-54825-6_1
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