About: Gaussian basis sets for highly excited and resonance states of helium

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A consistent method for optimizing Gaussian primitives for Rydberg and multiply excited helium states is designed. A novel series for the %22exponentially tempered Gaussians%22 is introduced, which is markedly more efficient than the commonly used series of even tempered Gaussians. The optimization is made computationally feasible due to an approximate calculation of excited states using the effective one-electron Hamiltonian that is defined as Fockian from which the redundant Coulomb and exchange terms are dropped. Finally, ExTG5G and ExTG7F Gaussian basis sets are proposed. They enable calculations of the helium spectrum all the way from the ground state up to the (5, 4)5 1Se and (6, 5)7 1Se doubly excited resonances, respectively, mostly in the spectroscopic accuracy of 1 cm-1. A consistent method for optimizing Gaussian primitives for Rydberg and multiply excited helium states is designed. A novel series for the %22exponentially tempered Gaussians%22 is introduced, which is markedly more efficient than the commonly used series of even tempered Gaussians. The optimization is made computationally feasible due to an approximate calculation of excited states using the effective one-electron Hamiltonian that is defined as Fockian from which the redundant Coulomb and exchange terms are dropped. Finally, ExTG5G and ExTG7F Gaussian basis sets are proposed. They enable calculations of the helium spectrum all the way from the ground state up to the (5, 4)5 1Se and (6, 5)7 1Se doubly excited resonances, respectively, mostly in the spectroscopic accuracy of 1 cm-1. (en)
Title	Gaussian basis sets for highly excited and resonance states of helium Gaussian basis sets for highly excited and resonance states of helium (en)
skos:prefLabel	Gaussian basis sets for highly excited and resonance states of helium Gaussian basis sets for highly excited and resonance states of helium (en)
skos:notation	RIV/68378271:_____/13:00425378!RIV14-MSM-68378271
http://linked.open...avai/predkladatel	Fyzikální ústav AV ČR, v.v.i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP205/11/0571), P(IAAX00100903), P(ME10046)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Kaprálová-Žďánská, Petra Ruth Šmydke, Jan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Fyzikální ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	76209
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/13:00425378
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	approximation theory; Gaussian processes; ground states; helium neutral atoms; optimisation; resonant states; Rydberg states (en)
http://linked.open.../riv/klicoveSlovo	approximation theory Rydberg states ground states Gaussian processes optimisation helium neutral atoms resonant states
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[544C7D18723A]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	BL
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Can laser plasmas produce chiral molecules? Radiation chemical applications of repetition capillary discharge XUV laser: processes on solid surfaces Ionization and excitation of atomic and molecular gases exposed to intense extreme ultraviolet radiation: theory and experiment
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	138
http://linked.open...iv/tvurceVysledku	Kaprálová-Žďánská, Petra Ruth Šmydke, Jan
http://linked.open...ain/vavai/riv/wos	000313642500011
issn	0021-9606
number of pages	17 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.4772468

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