A Chemist's Guide to Valence Bond Theory

A Chemist's Guide to Valence Bond Theory, 2nd Edition, presents a reference work detailing theoretical concepts and computational applications of valence bond methods. Designed for practicing chemists with a background in quantum chemistry alongside upper undergraduate and graduate students in advanced valence bond courses, the volume explains how valence bond calculations frame molecular electronic structures.

Coverage addresses writing valence bond wave functions, calculating determinant overlaps, and applying exact Hamiltonian formalisms. The text demonstrates mapping molecular orbital-configuration interaction wave functions into valence bond structures. It also details spin Hamiltonian valence bond theory for organic radicals, diradicals, and polyradicals, while assessing whether reported shortcomings like the triplet ground state of dioxygen represent true limitations of the method.

To assist computational practice, the text presents sample inputs and outputs that aid readers in reading raw calculation data. This reference offers targeted material for upper-level university instruction and independent research projects in theoretical chemistry.