Prospects of using the second-order perturbation theory of the MP2 type in the theory of electron scattering by polyatomic molecules
Journal Article
·
· AIP Conference Proceedings
- J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.i.i., Dolejškova 3, 18223 Prague 8 (Czech Republic)
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.
- OSTI ID:
- 22390883
- Journal Information:
- AIP Conference Proceedings, Vol. 1642, Issue 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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