Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/108298
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Simulation of the Raman spectra of CO2: Bridging the gap between algebraic models and experimental spectra |
Autor: | Lemus, R.; Sánchez-Castellanos, M. CSIC; Pérez-Bernal, Francisco; Fernández Sánchez, José María CSIC ORCID ; Carvajal, Miguel CSIC ORCID | Fecha de publicación: | 6-ago-2014 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics, 141 : 054306 (2014) | Resumen: | The carbon dioxide Raman spectrum is simulated within an algebraic approach based on curvilinear coordinates in a local representation. The two main advantages of the present algebraic approach are a possible connection with configuration space and the correct description of systems with either local or normal mode character. The system Hamiltonian and polarizability tensor are expanded in terms of curvilinear coordinates. The curvilinear coordinates are in turn expanded into normal coordinates, obtaining an algebraic representation in terms of normal bosonic operators. A canonical transformation maps the operators into a local algebraic representation. The final step is an anharmonization procedure to local operators. The Raman spectrum of CO2 has been simulated, obtaining results close to experimental accuracy, and polarizability transition moments for the Raman spectral lines between 1150 cm−1 and 1500 cm−1 are reported. The comparison between experimental and simulated spectra has provided six new CO2 experimental vibrational terms. © 2014 AIP Publishing LLC. | Descripción: | 14 pags. ; 3 figs. ; 3 tabs. | Versión del editor: | http://dx.doi.org/10.1063/1.4889995 | URI: | http://hdl.handle.net/10261/108298 | DOI: | 10.1063/1.4889995 | ISSN: | 0021-9606 | E-ISSN: | 1089-7690 |
Aparece en las colecciones: | (CFMAC-IEM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
RLemus.pdf | 479,72 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
28
checked on 03-abr-2024
WEB OF SCIENCETM
Citations
27
checked on 27-feb-2024
Page view(s)
299
checked on 23-abr-2024
Download(s)
496
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.