Various definitions and interrelations of the “geometric structures” of polyatomic molecules are reviewed. Analytical procedures for determining well-defined “structures” are discussed. The variations in average nuclear positions caused by isotopic substitution and their influence on the structure are estimated for OCS, HCN, SO2 and H2O as examples.
K. Kuchitsu and K. Oyanagi, Faraday Discuss. Chem. Soc., 1977, 62, 20 DOI: 10.1039/DC9776200020
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