Introduction to Quantum Mechanics in Computational Chemistry

A historical view demystifies the subject. The focus is strongly on chemical applications of quantum mechanics (QM). The use of QM in computational chemistry is shown by explaining the Schrödinger equation and showing how this led to the simple Hückel method, from which the extended Hückel method followed. This sets the stage well for ab initio theory, in Chap. 5 . QM grew out of studies of blackbody radiation and of the photoelectric effect. Besides QM, radioactivity and relativity contributed to the transition from classical to modern physics. The classical Rutherford nuclear atom, the Bohr atom, and the Schrödinger wave mechanical atom are discussed. Hybridization, wavefunctions, matrices and determinants, and other basic concepts are explained. For obtaining eigenvectors and eigenvalues from the secular equations, the elegant and simple matrix diagonalization method is explained and used. All the necessary mathematics for this is explained.