Introduction to Quantum Mechanics in Computational Chemistry

It is by logic that we prove, but by intuition that we discover. 

Abstract A historical view demystifies the subject. The focus is strongly on chemistry. The application of quantum mechanics (QM) to computational chemistry is shown by explaining the Schrodinger equation and showing how this equation led to the simple Hiickel method, from which the extended Hiickel method followed. This sets the stage well for ab initio theory, in Chapter 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 modem physics. The classical Rutherford nuclear atom, the Bohr atom, and the Schrodinger wave-mechanical atom are discussed. Hybridization, wavefunctions, Slater 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 is explained. 

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