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Statements

Subject Item
n2:RIV%2F47813059%3A19240%2F01%3A%230001975%21RIV09-MSM-19240___
rdf:type
n7:Vysledek skos:Concept
dcterms:description
Použitie Moeller-Plessetovej poruchovej teórie , často označovanú ako MPn pri štúdiu elektrónovej korelácie atómových a molekulových systémov je kriticky analyzované. The use of Moeller-Plesset perturbation theory, frequently designated MPn, in describing electron correlation in atomic and molecular systems is critically examined. Some recently published studies have examined the higher terms in the Moeller-Plesset perturbation expansion and the convergence behaviour of the perturbation series. From these investigations conclusions about the applicability of the low order theory have been drawn which, in view of the widespread use of MP2, demand more thorough analysis. Combining the Rayleigh-Schrodinger and the Brillouin-Wigner perturbation expansions avoids an infinite order expansion and yields a closed expression which consists of the MP2 energy components together with a remainder term. The applicablity of MP2 theory then rests upon the magnitude of this remainder term rather than the behaviour of the higher order terms in the perturbation series. The use of Moeller-Plesset perturbation theory, frequently designated MPn, in describing electron correlation in atomic and molecular systems is critically examined. Some recently published studies have examined the higher terms in the Moeller-Plesset perturbation expansion and the convergence behaviour of the perturbation series. From these investigations conclusions about the applicability of the low order theory have been drawn which, in view of the widespread use of MP2, demand more thorough analysis. Combining the Rayleigh-Schrodinger and the Brillouin-Wigner perturbation expansions avoids an infinite order expansion and yields a closed expression which consists of the MP2 energy components together with a remainder term. The applicablity of MP2 theory then rests upon the magnitude of this remainder term rather than the behaviour of the higher order terms in the perturbation series.
dcterms:title
Použitie MP2 teórie na štúdium elektrónovej korelácie v atómock a molekulách On the use of MP2 theory for electron correlation in atoms and molecules On the use of MP2 theory for electron correlation in atoms and molecules
skos:prefLabel
On the use of MP2 theory for electron correlation in atoms and molecules Použitie MP2 teórie na štúdium elektrónovej korelácie v atómock a molekulách On the use of MP2 theory for electron correlation in atoms and molecules
skos:notation
RIV/47813059:19240/01:#0001975!RIV09-MSM-19240___
n3:aktivita
n10:S
n3:aktivity
S
n3:cisloPeriodika
21
n3:dodaniDat
n12:2009
n3:domaciTvurceVysledku
n17:9208062
n3:druhVysledku
n11:J
n3:duvernostUdaju
n4:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
690043
n3:idVysledku
RIV/47813059:19240/01:#0001975
n3:jazykVysledku
n13:eng
n3:klicovaSlova
PLESSET PERTURBATION-THEORY, SCHRODINGER EQUATION, DIVERGENT BEHAVIOR, INTRINSIC ERRORS, ENERGY, FORMALISM, SET
n3:klicoveSlovo
n6:SET n6:ENERGY n6:FORMALISM n6:PLESSET%20PERTURBATION-THEORY n6:INTRINSIC%20ERRORS n6:DIVERGENT%20BEHAVIOR n6:SCHRODINGER%20EQUATION
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[5D5068283F6F]
n3:nazevZdroje
MOLECULAR PHYSICS
n3:obor
n9:BE
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:rokUplatneniVysledku
n12:2001
n3:svazekPeriodika
99
n3:tvurceVysledku
Hubač, Ivan
n3:wos
000171626500004
s:issn
0026-8976
s:numberOfPages
4
n15:organizacniJednotka
19240