Full configuration interaction determination of potential energy curve for LiH molecule using cc-pVXZ (X=D, T and Q) basis sets

espanolEn este trabajo estudiamos la influencia del conjunto de bases de orbitales atomicos sobre la determinacion de la curva de energia potencial (CEP) correspondiente al estado fundamental (formula) de la molecula diatomica Hidruro de Litio. La energia electronica del LiH es calculada, en los marcos de la aproximacion Born-Oppenheimer, a nivel ICC usando los conjuntos de funciones base cc-pVXZ (X=D, T and Q). A partir de las CEP calculadas, determinamos los niveles de energia vibracional y respectivas constantes espectroscopicas. Los resultados obtenidos son comparados con valores experimentales y teoricos publicados previamente. EnglishIn this work we stufy the influence of atomic orbital bases sets in the determination of ground state (formule) potential energy curve of Lithium Hydride diatomic molecule. The electronic energies of LiH are calculated, within the Born-Oppenheimer approximation, at the full Configuration Interaction level using cc-pVXZ (X=D, T and Q) basis sets. From the potential energy curves, the vibrational energy levels and respective spectroscopic constants are determinated for such a state. The present results are compared with experimental and previous theoretical ones publised in literature.