Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/74369
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | A Theoretical Study of the Structure and Spectra of Nitric Acid Hydrates Crystals |
Autor: | Fernández Torre, Delia CSIC; Botella, Vicente CSIC ORCID; Herrero, Víctor J. CSIC ORCID; Escribano, Rafael CSIC ORCID | Fecha de publicación: | 2003 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry B 107: 10608- 10614 (2003) | Resumen: | Crystals of nitric acid hydrates have been studied theoretically by means of a recently developed ab initio method (SIESTA). Using as input data the X-ray structures of crystals of nitric acid monohydrate (NAM), dihydrate (NAD), and trihydrate (NAT), the atomic geometry within each unit cell has been refined. The calculated geometrical structure of these atmospherically relevant systems allows the study of further physicochemical properties. In this article, their vibrational normal modes have also been evaluated. These have been used to propose the assignment of the observed spectra of the hydrate crystals, with good overall agreement between experiment and calculation. This is the first time that this type of calculation has been carried out for NAD, whose recently observed two phases (I and II) have been studied here.© 2003 American Chemical Society | URI: | http://hdl.handle.net/10261/74369 | DOI: | 10.1021/jp034230m | Identificadores: | doi: 10.1021/jp034230m issn: 1520-6106 |
Aparece en las colecciones: | (CFMAC-IEM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
29
checked on 18-abr-2024
WEB OF SCIENCETM
Citations
30
checked on 22-feb-2024
Page view(s)
292
checked on 23-abr-2024
Download(s)
105
checked on 23-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.