The Coulson-Fischer Wave Function: Parametrization using Distributed Gaussian Basis Sets

Stephen Wilson (1, 2) , Vitaly N Glushkov (3)

1 PTCL
2 Chemical Physics
3 Department of Physics

A ‘generalized' Coulson-Fischer wave function, in which the orbitals are approximated by means of a linear expansion in distributed Gaussian s-type basis functions, is used to determine a complete potential energy curve for the ground state of the hydrogen molecule by ab initio methods. A distributed basis set is developed in which both the positions and the exponents of Gaussian s-type functions are determined by invoking the variation principle. This basis set supports a sub-μhartree level of accuracy and provides a reference with respect to which calculations, in which the exponents are generated using an even-tempered prescription and an anharmonic model, is employed to distribute the basis functions along the internuclear axis, can be assessed. This basis set also supports energy expectation values of a sub-μhartree level of accuracy.

Mots clés: Physical Sciences

Stephen Wilson, Vitaly N Glushkov. The Coulson-Fischer Wave Function: Parametrization using Distributed Gaussian Basis Sets. Molecular Physics, 2009, 107 (21), pp.2299-2308. ⟨10.1080/00268970903279025⟩. ⟨hal-00527659⟩