RM1 modeling of neodymium, promethium, and samarium coordination compounds

摘要: The RM1 model is parameterized for the prediction of geometries Nd(III), Sm(III), and Pm(III) complexes. By adding lanthanides to with a set 5d, 6s, 6p orbitals, now capable accurately describing direct coordination lanthanide trication, not only by oxygen nitrogen, but also other atoms, such as carbon, sulfur, chlorine bromine. Overall, accuracy interatomic distances between ion directly coordinated atoms 0.06 A both Nd(III) 0.05 Pm(III). indeed more general than previous sparkle models, may be used any complex these trivalent ions. More importantly, if or interest contains which are neither nor then advanced in this article must semiempirical choice.