About: A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2.

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About: A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The electric field gradients (EFG's) at the nucleus are calculated as a function of internuclear separation in the X 2 and B 2 electronic states of the nitrogen molecule cation using the internally contracted multireference configuration interaction (icMRCI) method. The EFG's and potential energy functions (PEF's) are used to estimate the 14N nuclear quadrupole coupling constants (NQCCŽs) in the two electronic states as functions of vibrational and end-over-end rotational quantum numbers. The dependences of the computed constants on the basis set and reference configuration space are investigated. Since no counterpart for comparison of the calculated NQCCŽs exists, the results are supported by analogous calculations on the X 1 and A 3 states of N2, for which established data are available. The overall good quality of the icMRCI wave functions is further corroborated by a favorable agreement of spectroscopic constants derived from the corresponding PEFŽs and experimental data. The electric field gradients (EFG's) at the nucleus are calculated as a function of internuclear separation in the X 2 and B 2 electronic states of the nitrogen molecule cation using the internally contracted multireference configuration interaction (icMRCI) method. The EFG's and potential energy functions (PEF's) are used to estimate the 14N nuclear quadrupole coupling constants (NQCCŽs) in the two electronic states as functions of vibrational and end-over-end rotational quantum numbers. The dependences of the computed constants on the basis set and reference configuration space are investigated. Since no counterpart for comparison of the calculated NQCCŽs exists, the results are supported by analogous calculations on the X 1 and A 3 states of N2, for which established data are available. The overall good quality of the icMRCI wave functions is further corroborated by a favorable agreement of spectroscopic constants derived from the corresponding PEFŽs and experimental data. (en)
Title	A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2. A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2. (en)
skos:prefLabel	A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2. A CASSCF/icMRCI Study of the Nuclear Electric Field Gradient in Low-Lying Electronic States of N2+/N2. (en)
skos:notation	RIV/61388955:_____/03:54030046!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	177;188
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/00/0600), P(GA203/01/1274), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Polák, Rudolf
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	596797
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030046
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electric field grandient; chemical bonding; spectroscopic constant (en)
http://linked.open.../riv/klicoveSlovo	electric field grandient spectroscopic constant chemical bonding
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[F7324C2C13FE]
http://linked.open...i/riv/nazevZdroje	Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Description of thermodynamics properties of fluids at superambient conditions by the methods of applied statistical mechanics High-resolution molecular spectroscopy (with aspects in molecular physics, energy transfer, remote sensing of atmospheric pollutants, and metrology)
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	290
http://linked.open...iv/tvurceVysledku	Fišer, J. Polák, Rudolf
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	0301-0104
number of pages	12 (xsd:int)

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