Software
Gaussian approximations to 1s slater-type orbitals
Autor
Blinder, S M
Resumen
Knowledge in orbital's theory In this Demonstration the red curve represents the simplest 1s STO. The black curve represents its approximation by a superposition of n=1 , 2, or 3 Gaussians, designated STO-nG basis functions, with n=1,2,3. You can vary the exponential parameters α1,α2, and α3 to maximize the integral S (the overlap between the STO and its Gaussian approximation) with a maximum attainable value S=1. You can plot either the orbital function Φ(r) or the radial distribution function (RDF)4πr²Φ(r)² Componente Curricular::Educação Superior::Ciências Exatas e da Terra::Física