Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/21784
Share/Export:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Title

Vibrational predissociation of NeBr2 (X, v = 1) using an ab initio potential energy surface

AuthorsProsmiti, Rita CSIC ORCID; Cunha, Carlos; Buchachenko, Alexei A.; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID
KeywordsPredissociation
Neon compounds
Potential energy surfaces
Ab initio calculations
Issue Date8-Dec-2002
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 117(22): 10019 (2002)
AbstractQuantum mechanical calculations on the vibrational predissociation dynamics of NeBr2 are performed using an ab initio (coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations) potential energy surface. Energy positions, lifetimes, and final rotational state distributions are determined for vibrational predissociation from the two lowest linear (n = 0) and T-shaped (n = 1) van der Waals levels of NeBr2 (X, v = 1). Comparison with the experimental assumption as regards the energy transfer to rotation provides information about the type of isomer involved in the experimental vibrational predissociation process, suggesting that it was the linear one.
Description7 pages, 3 figures, 2 tables.-- PACS: 33.80.Gj; 33.15.Mt
Publisher version (URL)http://dx.doi.org/10.1063/1.1519001
URIhttp://hdl.handle.net/10261/21784
DOI10.1063/1.1519001
ISSN0021-9606
Appears in Collections:(CFMAC-IFF) Artículos

Files in This Item:
File Description SizeFormat
GetPDFServlet.pdf93,22 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work

SCOPUSTM   
Citations

26
checked on May 14, 2022

WEB OF SCIENCETM
Citations

29
checked on May 13, 2022

Page view(s)

346
checked on May 16, 2022

Download(s)

225
checked on May 16, 2022

Google ScholarTM

Check

Altmetric

Dimensions


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.