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Titolo:
Matrix infrared spectra and density functional calculations for GaNO, InNO, and TlNO
Autore:
Andrews, L; Zhou, MF; Wang, XF;
Indirizzi:
Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA Univ Virginia Charlottesville VA USA 22904 Charlottesville, VA 22904 USA Fudan Univ, Laser Chem Inst, Shanghai, Peoples R China Fudan Univ Shanghai Peoples R China hem Inst, Shanghai, Peoples R China
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 37, volume: 104, anno: 2000,
pagine: 8475 - 8479
SICI:
1089-5639(20000921)104:37<8475:MISADF>2.0.ZU;2-C
Fonte:
ISI
Lingua:
ENG
Soggetto:
SOLID ARGON; NITRIC-OXIDE; MOLECULAR CALCULATIONS; ATOMS; NO; CATALYSTS; ANIONS; OXYGEN; IONS; NMO;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
24
Recensione:
Indirizzi per estratti:
Indirizzo: Andrews, L Univ Virginia, Dept Chem, McCormick Rd,POB 400319, Charlottesville, VA 22904 USA Univ Virginia McCormick Rd,POB 400319 Charlottesville VA USA 22904
Citazione:
L. Andrews et al., "Matrix infrared spectra and density functional calculations for GaNO, InNO, and TlNO", J PHYS CH A, 104(37), 2000, pp. 8475-8479

Abstract

Laser-ablated Ga, In, and T1 atoms react with NO during condensation in excess argon at 10 K to give one major product, which absorbs at 1578.5 cm(-1) for Ga, 1524.9 cm(-1) for In, and 1454.6 cm(-1) for T1. Infrared spectra of (NO)-N-14-O-16, (NO)-N-15-O-16, (NO)-N-15-O-18, and mixed isotopic samples show that this product is the metal nitrosyl MNO. Density functional calculations provide good agreement for (3)Sigma(-) GaNO and InNO, but higher level MP2 calculations are required to explain the bent structure and decreased N-O frequency for (3)A " TINO. Model DFT calculations are also reported for Li[NO] and Li[NO]Li.

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Documento generato il 30/11/20 alle ore 15:24:03