About: Multireference configuration interaction and coupled-cluster calculations on the X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule

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About: Multireference configuration interaction and coupled-cluster calculations on the X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Stavy X3Sigma-, a1Delta a b1Sigma+ molekuly NF byly vyšetřovány řadou ab initio metod, včetně nově vyvinuté multireferenční Brillouin-Wignerovy CC techniky. Použitím korelačně konzistentních bází triple- a augmented quadruple-zeta kvality jsme zkonstruovali celé potenciálové křivky a získali disociační energie a spektroskopické konstanty. Bylo potvrzeno, že vazebná energie základního stavu je 77 kcal/mol, v kontrastu s recentními experimentálními výsledky dávajícími hodnotu 61 kcal/mol. (cs) The X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule were examined by a variety of ab initio methods, including the newly developed multireference Brillouin-Wigner coupled-cluster technique. Using correlation consistent sets of triple- and augmented quadruple-quatity, we constructed full potential energy curves obtaining dissociation energies and spectroscopic constants. It was reconfirmed that the X3Sigma- binding energy is 77.0 kcal/mol, in contrast to recent experimental results claiming a value of about 61 kcal/mol. The X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule were examined by a variety of ab initio methods, including the newly developed multireference Brillouin-Wigner coupled-cluster technique. Using correlation consistent sets of triple- and augmented quadruple-quatity, we constructed full potential energy curves obtaining dissociation energies and spectroscopic constants. It was reconfirmed that the X3Sigma- binding energy is 77.0 kcal/mol, in contrast to recent experimental results claiming a value of about 61 kcal/mol. (en)
Title	Multireference configuration interaction and coupled-cluster calculations on the X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule Multireference configuration interaction and coupled-cluster calculations on the X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule (en) Multireferenční CI a CC výpočty NF molekuly ve stavech X3Sigma-, a1Delta a b1Sigma+./sup (cs)
skos:prefLabel	Multireference configuration interaction and coupled-cluster calculations on the X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule Multireference configuration interaction and coupled-cluster calculations on the X3 Sigma-, a1Delta, and b1Sigma+ states of the NF molecule (en) Multireferenční CI a CC výpočty NF molekuly ve stavech X3Sigma-, a1Delta a b1Sigma+./sup (cs)
skos:notation	RIV/61388955:_____/05:00021169!RIV06-AV0-61388955
http://linked.open.../vavai/riv/strany	458;467
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/99/D009), P(IAA4040104), P(OC D23.001), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Pittner, Jiří Čársky, Petr
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 fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	531669
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/05:00021169
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	multireference Brillouin-Wigner coupled cluster (MRBWCC); dissociation energies; diagrams (en)
http://linked.open.../riv/klicoveSlovo	diagrams dissociation energies multireference Brillouin-Wigner coupled cluster (MRBWCC)
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[435C7AD39C01]
http://linked.open...i/riv/nazevZdroje	International Journal of Quantum Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Development of the state-specific multireference Brillouin-Wigner couled cluster metody http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20D23.001 Fast tunable MID-IR and IR diode laser spectrometer based on non-linear optical effects
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	104
http://linked.open...iv/tvurceVysledku	Pittner, Jiří Čársky, Petr Mavridis, A. Kardahakis, S.
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0020-7608
number of pages	10 (xsd:int)

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