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This document summarizes an article that proposes a new interpretation of the ordinate in Walsh diagrams for polyatomic molecules using the Hellmann-Feynman theorem. The authors construct Walsh-type diagrams for water, ammonia, and hydrogen peroxide by calculating the force and energy as a function of valence angle within the molecular orbital approximation. The diagrams reproduce the general features of those obtained from Hartree-Fock molecular orbital energies. The authors conclude that the force formula

Author

Vasudev M S

Language

EN