Structural Chemistry, 2019,
30 (1), p. 283-287 ISSN 1040-0400
From examples of our papers, we will show that theoretically calculated properties', mainly spin-spin coupling constants, dependence with the distance presents a profile that is similar to the Morse potential energy function. This kind of function should be preferred to polynomial regression models.
Plan de classement
Sciences fondamentales / Techniques d'analyse et de recherche [020]
