About: Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A quantum chemical study of title systems and some related species (CaO, SrO, BaO and BaPo) was performed by B3LYP, H.F., MP2, TD DFT, and SAC-CI procedures. Structural features of isomers, vibrational frequencies, population analysis, ionization potential and in particular, electronic spectra. Electronic spectra of several monomers exhibit in accordance with experiments, the first electronic transitions in the near IR region (SAC-Cl and TD DFT techniques). The passage to oligomers is accompanied by a very significant hypsochromic shift of the longest wavelength bands, increase of ionization potential and decrease of electron affinity. A quantum chemical study of title systems and some related species (CaO, SrO, BaO and BaPo) was performed by B3LYP, H.F., MP2, TD DFT, and SAC-CI procedures. Structural features of isomers, vibrational frequencies, population analysis, ionization potential and in particular, electronic spectra. Electronic spectra of several monomers exhibit in accordance with experiments, the first electronic transitions in the near IR region (SAC-Cl and TD DFT techniques). The passage to oligomers is accompanied by a very significant hypsochromic shift of the longest wavelength bands, increase of ionization potential and decrease of electron affinity. (en) Kvantověchemická studie systémů BeO, BeS, MgO a MgS a příbuzných species (CaO, SrO, BaO a BaPo) byla provedena s B3LYP, H.F., MP2, TD DFT a SAC-CI procedurami. Strukturní charakteristiky isomerů, vibrační frekvence, populační analyza, ionizační potenciál a především elektronická spektra. Elektronická spektra několika monomerních forem ukazují v souladu s experimentem první elektronický přechod v blízké infračervené oblasti (SAC-CI a TD DFT techniky). Přechod k oligomerům je charakterizován výrazným hypsochromním posunem nejdlouhovlnnějšího absorpčního pásu, růstem ionizačního potenciálu a poklesem elektronové afinity. (cs)
Title	Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study Diatomy AB (A = Be, Mg; B = O, S) a jejich oligomery: Teoretická studie (cs) Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study (en)
skos:prefLabel	Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study Diatomy AB (A = Be, Mg; B = O, S) a jejich oligomery: Teoretická studie (cs) Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study (en)
skos:notation	RIV/61388955:_____/05:00001162!RIV06-AV0-61388955
http://linked.open.../vavai/riv/strany	283;288
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	4-6
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Zahradník, Rudolf Srnec, Martin
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	517937
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/05:00001162
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	cadmium-sulfide clusters; lying electronic states; excitation-energies; photoelectron spectroscopy (en)
http://linked.open.../riv/klicoveSlovo	excitation-energies photoelectron spectroscopy cadmium-sulfide clusters lying electronic states
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[DC95DEA53B31]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	407
http://linked.open...iv/tvurceVysledku	Srnec, Martin Zahradník, Rudolf
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0009-2614
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Diatomics AB (A = Be, Mg; B=O, S) and oligomers thereof: A theoretical study

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