Cafiero Mauricio
Adamowicz Ludwik
Molecular calculations without assuming the Born-Oppenheimer (BO) approximation present a level of complexity which is much higher than in calculations where the BO approximation is assumed and the nuclei are stationary. In this report we discuss how non-BO calculations can be carried out for a system with three nuclei and three electrons, i.e. H3. In particular, the problem of basis set selection that is critical to achieving high accuracy in such calculations is discussed. As an illustration a smallscale non-BO calculations of H3 are presented and discussed.
Poznań
OWN
2003.11.15
artykuł
application/pdf
eng
This publication is unavailable to your account. If you have more privileged account please try to use it or contact with the institution connected to this digital library.