[PDF]    http://dx.doi.org/10.3952/lithjphys.48101

Open access article / Atviros prieigos straipsnis

Lith. J. Phys. 48, 17–23 (2008)


ESTIMATION OF LS-COUPLING VALIDITY WITHIN CONFIGURATION INTERACTION APPROACH*
P. Bogdanovicha and P. Ščajevb
aInstitute of Theoretical Physics and Astronomy of Vilnius University, A. Goštauto 12, LT-01108 Vilnius, Lithuania
E-mail: pavlas@itpa.lt
bFaculty of Physics, Vilnius University, Saulėtekio 9, LT-10222 Vilnius, Lithuania

Received 11 June 2007; accepted 21 November 2007

Different methods of estimating the LS-coupling validity are compared using the results obtained within the configuration interaction approach. The techniques used earlier and proposed in the present paper were applied to evaluate the validity of LS-coupling for description of energy levels of the ground and excited configurations of ions of the long isoelectronic sequences of carbon, nitrogen, oxygen, fluorine, and scandium. The performed investigation revealed that the methods proposed in present paper provide the more physically-based results.
Keywords: LS-coupling scheme, configuration interaction
PACS: 31.15.Ar, 31.25.Eb, 31.25.Jf
*The report presented at the 37th Lithuanian National Physics Conference, 11–13 June 2007, Vilnius, Lithuania.


LS RYŠIO GRYNUMO ĮVERTINIMAS KONFIGŪRACIJŲ SUPERPOZICIJOS ARTINYJE
P. Bogdanovicha, P. Ščajevb
aVilniaus universiteto Teorinės fizikos ir astronomijos institutas, Vilnius, Lietuva
bVilniaus universiteto Fizikos fakultetas, Vilnius, Lietuva

Lyginami skirtingi LS ryšio grynumo įvertinimo metodai tikrinėms energijos operatoriaus funkcijoms, gaunamoms konfigūracijų superpozicijos artinyje. Naudoti anksčiau ir šiame darbe pristatyti metodai taikomi vertinant LS ryšio tinkamumą pagrindinių ir sužadintų konfigūracijų lygmenims aprašyti ilgose anglies, azoto, deguonies, fluoro ir skandžio izoelektroninėse sekose. Atlikti tyrimai parodė, kad šiame darbe siūlomi metodai duoda labiau pagrįstus fizikiniu požiūriu rezultatus.


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