About: Potential Energy Curve of N2 Revisited

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Recently generated ground state potential energy curves (PECs) for the nitrogen molecule, as obtained with the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR-CCSD), and its version corrected for the secondary triples RMR-CCSD(T), using cc-pVXZ basis sets with X = D, T, and Q, as well as the extrapolated complete basis set (cbs) limit (X. Li and J. Paldus: J. Chem. Phys. 2008, 129, 054104), are compared with both the highly accurate theoretical configuration interaction PEC of Gdanitz (Chem. Phys. Lett. 1998, 283, 253) and analytic PECs obtained by fitting an extensive set of experimental data (R. J. Le Roy et al.: J. Chem. Phys. 2006, 125, 164310). These results are analyzed using a morphing procedure based on the reduced potential curve (RPC) method of Jenč. It is found that an RPC fit of both theoretical potentials can be achieved with only a few parameters. Recently generated ground state potential energy curves (PECs) for the nitrogen molecule, as obtained with the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR-CCSD), and its version corrected for the secondary triples RMR-CCSD(T), using cc-pVXZ basis sets with X = D, T, and Q, as well as the extrapolated complete basis set (cbs) limit (X. Li and J. Paldus: J. Chem. Phys. 2008, 129, 054104), are compared with both the highly accurate theoretical configuration interaction PEC of Gdanitz (Chem. Phys. Lett. 1998, 283, 253) and analytic PECs obtained by fitting an extensive set of experimental data (R. J. Le Roy et al.: J. Chem. Phys. 2006, 125, 164310). These results are analyzed using a morphing procedure based on the reduced potential curve (RPC) method of Jenč. It is found that an RPC fit of both theoretical potentials can be achieved with only a few parameters. (en)
Title	Potential Energy Curve of N2 Revisited Potential Energy Curve of N2 Revisited (en)
skos:prefLabel	Potential Energy Curve of N2 Revisited Potential Energy Curve of N2 Revisited (en)
skos:notation	RIV/61388963:_____/11:00368000!RIV12-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/11/0436), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Špirko, Vladimír
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	222028
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00368000
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	reduced multireference coupled-cluster method; reduced potential curve method; nitrogen molecule potential energy curves (en)
http://linked.open.../riv/klicoveSlovo	nitrogen molecule potential energy curves reduced multireference coupled-cluster method reduced potential curve method
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[C5D5B2C57128]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Vibrational non-harmonicity and quantum effects in molecular dynamics. Constructing pair-potentials using the homotopic shape deformation (morphing).
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	76
http://linked.open...iv/tvurceVysledku	Špirko, Vladimír Paldus, J. Xiangzhu, L.
http://linked.open...ain/vavai/riv/wos	000289355200008
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0010-0765
number of pages	15 (xsd:int)
http://bibframe.org/vocab/doi	10.1135/cccc2010151
is http://linked.open...avai/riv/vysledek of	Potential Energy Curve of N2 Revisited Potential Energy Curve of N2 Revisited

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