Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculations

John Avery/ James Avery/ Vincenzo Aquilanti and Andrea Caligiana  

A basic problem in quantum chemistry is the determination of the wave functions for stationary states of electrons in the presence of fixed nuclei (sometimes including the effects of external fields and perturbations). 

ADVANCES IN QUANTUM CHEMISTRY, VOLUME 47 ISSN 0065-3276 DOI I0.I0I6/S0065-3276(04)47009-9 

The electronic wave functions are obtained by solving a time-independent Schrddinger equation by methods that include the use of monoelectronic functions (orbitals) as basis sets for the approximation of solutions indeed the kind of functions employed as electronic orbitals strongly affects the convergence rate and accuracy of numerical procedures. 

The alternative on which we focus here is the study of Coulomb Sturmian orbitals and their generalizations, functions of a type which have so far received limited attention in quantum theory. Coulomb Stiumians are formally similar to the well-known hydrogenic functions, but they are isoenergetic and their use has important and peculiar implications that are worthwhile investigating. 

---

Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculations... 

---