Theoretical review evaluates valence bond and molecular orbital frameworks in diatomic species, highlighting principles and limits of quantum bonding models.
Modern concepts of chemical bonding from the perspective of quantum chemistry are presented. The fundamental principles, prospects for further development, and limitations of the valence bond and molecular orbital methods for describing the structure and properties of molecular species are discussed. Approaches to the construction of molecular wave functions and the corresponding changes in molecular energies are illustrated using specific examples of diatomic species.
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A. N. Gusev (2026) studied this question.
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