Solvation of the azide anion (N3-) in water clusters and aqueous interfaces: A combined investigation by photoelectron spectroscopy, density functional calculations and molecular dynamics simulations

Name: Solvation of the azide anion (N3-) in water clusters and aqueous interfaces: A combined investigation by photoelectron spectroscopy, density functional calculations and molecular dynamics simulations
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Yang, X.; Kiran, B.; Wang, X. B.; Wang, L. S.; Mucha, M.; Jungwirth, Pavel

Number of the records: 1

Solvation of the azide anion (N3-) in water clusters and aqueous interfaces: A combined investigation by photoelectron spectroscopy, density functional calculations and molecular dynamics simulations

1.

SYSNO ASEP	0100868
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	Solvation of the azide anion (N3-) in water clusters and aqueous interfaces: A combined investigation by photoelectron spectroscopy, density functional calculations and molecular dynamics simulations
Title	Solvatace azidového aniontu (N3-) ve vodných klastrech a na vodných površích: Kombinovaná studie pomocí fotoelektronové spektroskopie, výpočtů s funcionálem hustoty a simulací molekulové dynamiky
Author(s)	Yang, X. (US) Kiran, B. (US) Wang, X. B. (US) Wang, L. S. (US) Mucha, M. (US) Jungwirth, Pavel (UFCH-W)
Source Title	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 108, - (2004), s. 7820-7826
Number of pages	7 s.
Language	eng - English
Country	US - United States
Keywords	azide ; photoelectron spectroscopy ; molecular dynamics
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	ME 644 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z4055905 - UOCHB-X
Annotation	We report a photoelectron spectroscopy and computational study of hydrated N3- anion clusters, N3-(H2O)n (n=0-16), in the gas phase. Photoelectron spectra of the solvated azide anions were observed to consist of a single peak, similar to that of the bare N3-, but the spectral width was observed to broaden as a function of cluster size due to solvent relaxation upon electron detachment
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
Year of Publishing	2005

Number of the records: 1