Prospects of using the second-order perturbation theory of the MP2 type in the theory of electron scattering by polyatomic molecules

0441389 - ÚFCH JH 2016 RIV US eng J - Článek v odborném periodiku
Čársky, Petr
Prospects of using the second-order perturbation theory of the MP2 type in the theory of electron scattering by polyatomic molecules.
AIP Conference Proceedings. Roč. 191, č. 2015 (2015), s. 191-192. ISSN 1551-7616
Grant CEP: GA MŠMT OC09079; GA MŠMT(CZ) OC10046; GA ČR GA202/08/0631
Grant ostatní: COST(XE) CM0805; COST(XE) CM0601
Institucionální podpora: RVO:61388955
Klíčová slova: electron-scattering * calculation of cross sections * second-order perturbation theory
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

So far the second-order perturbation theory has been only applied to the hydrogen molecule. No application was attempted for another molecule, probably because of technical difficulties of such calculations. The purpose of this contribution is to show that the calculations of this type are now feasible on larger polyatomic molecules even on commonly used computers.
Trvalý link: http://hdl.handle.net/11104/0244618