Maximal orbital analysis of molecular wavefunctions
Maximal orbital analysis of molecular wavefunctions is a scholarly work by Michel Dupuis, published in 2018 in ''Journal of Computational Chemistry''. The main subjects of the publication include orthonormality, Localized molecular orbitals, Basis set, linear combination of atomic orbitals, Natural bond orbital, molecular orbital theory, density functional theory, water dimer, STO-nG basis sets, Slater-type orbital, molecule, chemistry, physics, Complete active space, molecular orbital, molecular orbital diagram, orthonormal basis, quantum mechanics, atomic orbital, dehydrogenation, Orbital overlap, antioxidant, and wave function. The authors show in prototypical molecular systems such as a water dimer, metal carbonyl complexes, and a mixed‐valent transition metal complex, that the MOA orbitals capture very well key aspects of wavefunctions and the ensuing chemical concepts that govern electronic interactions in molecules. © 2019 Wiley Periodicals, Inc..