Elektronová struktura a fyzikální vlastnosti klastrů MiXi (M = B, Al ; X = N, P ; i = 1, 2, 3): Ab initio studie

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F08%3A00309839" target="_blank" >RIV/61388963:_____/08:00309839 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388955:_____/08:00309839

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i=1, 2, 3): Ab initio study

Popis výsledku v původním jazyce

Ab initio calculations of structural stability and properties of selected IIIa-Va monomers (BN, BP, AlN, AlP), and dimers and trimers thereof are presented. It was demonstrated that multireference methods are needed for an appropriate description of theelectronic structure of the diatomics under study. The energy differences between the quasi-degenerated states of monomers were determined: in the range of 220-257 cm(-1) for the X-3 Pi -> A(1)Sigma(+) in BN, 277-311 cm(-1) for the X-3 Pi -> A(3)Sigma(-)in AlN, and 344-768 cm(-1) for the X-3 Sigma(-) -> A(3)Pi in the AlP molecule. Many stable isomers of dimers and trimers were optimized and the structural patterns of the species were established. Although the (BN)(i) isomers prefer linear and cyclic geometries with a metal-nonmetal sequence, the structure of the (AlN)(i) species is determined by strong N-N interactions; the geometric patterns of the (BP)(i) and (AlP)(i) systems are more involved.

Název v anglickém jazyce

Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i=1, 2, 3): Ab initio study

Popis výsledku anglicky

Ab initio calculations of structural stability and properties of selected IIIa-Va monomers (BN, BP, AlN, AlP), and dimers and trimers thereof are presented. It was demonstrated that multireference methods are needed for an appropriate description of theelectronic structure of the diatomics under study. The energy differences between the quasi-degenerated states of monomers were determined: in the range of 220-257 cm(-1) for the X-3 Pi -> A(1)Sigma(+) in BN, 277-311 cm(-1) for the X-3 Pi -> A(3)Sigma(-)in AlN, and 344-768 cm(-1) for the X-3 Sigma(-) -> A(3)Pi in the AlP molecule. Many stable isomers of dimers and trimers were optimized and the structural patterns of the species were established. Although the (BN)(i) isomers prefer linear and cyclic geometries with a metal-nonmetal sequence, the structure of the (AlN)(i) species is determined by strong N-N interactions; the geometric patterns of the (BP)(i) and (AlP)(i) systems are more involved.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

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Svazek periodika

29

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

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Kód UT WoS článku

000252373800010

EID výsledku v databázi Scopus

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