Scandium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT). скачать в хорошем качестве

Scandium Atom Orbitals. Performed using ab-initio method: Density Functional Theory (DFT).

Orbitals of the Scandium Atom. All calculations have been performed using the method/basis-set: B3LYP/6-311G(3df,3pd). An ab-initio method based on density functional theory has been employed for the calculation of the total energy, which takes into account electronic correlation. Additionally, a triple zeta valence basis set with a large number of polarization basis functions (also triple zeta) has been used. In this case, diffuse basis functions were not considered since all systems treated are neutral. The spin multiplicity used was 2S+1=2, after verifying that it is the multiplicity that leads to the most stable atom with the aforementioned method/basis. The selected atomic orbitals belong to the valence shell. Material produced by Jesús Sánchez-Márquez for the laboratory practices of the subject Physical Chemistry II, Practice 2, Second Year of the Chemistry Degree, Universidad de Cádiz. ............................................................................................ #Orbitals #DFT #Atoms #B3LYP #Scandium