Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/14494
Share/Export:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Title

Ab initio vibrational predissociation dynamics of He-I2(B) complex

AuthorsValdés, Álvaro CSIC ORCID; Prosmiti, Rita CSIC ORCID; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Lemoine, Didier; Lepetit, Bruno
KeywordsHelium compounds
Predissociation
Coupled cluster calculations
Ab initio calculations
Potential energy functions
Vibrational states
Potential energy surfaces
Molecule-photon collisions
[PACS] Ab initio calculations (atoms and molecules)
[PACS] Coupled cluster theory (atoms and molecules)
[PACS] Diffuse molecular spectra; predissociation, photodissociation
[PACS] Vibrational analysis (molecular spectra)
[PACS] Molecular oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors
Issue Date29-Jun-2007
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 126(24): 244314 (2007)
AbstractThree-dimensional quantum mechanical calculations on the vibrational predissociation dynamics of HeI2 B state complex are performed using a potential energy surface accurately fitted to unrestricted open-shell coupled cluster ab initio data, further enabling extrapolation for large I2 bond lengths. A Lanczos iterative method with an optimized complex absorbing potential is used to determine energies and lifetimes of the vibrationally predissociating He,I2(B,v') complex for v' ≤ 26 of I2 vibrational excitations. The calculated predissociating state energies agree with recent experimental results within 0.5 cm−1. This excellent agreement is remarkable since no adjustment was made with respect to the experiments. The present ab initio approach, however, shows its limitations in the fact that the computed lifetimes that are highly sensitive to subtle details of the potential energy surfaces such as anisotropy, are a factor of 1.5 larger than the available experimental data.
Description7 pages, 5 figures, 5 tables.-- PACS nrs.: 31.15.Ar; 31.15.Dv; 33.80.Gj; 33.20.Tp; 33.70.Ca.
Publisher version (URL)http://dx.doi.org/10.1063/1.2748404
URIhttp://hdl.handle.net/10261/14494
DOI10.1063/1.2748404
ISSN0021-9606
Appears in Collections:(CFMAC-IFF) Artículos




Files in This Item:
File Description SizeFormat
Ab_initio_JChemPhys_2007.pdf505,45 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work

SCOPUSTM   
Citations

30
checked on May 18, 2022

WEB OF SCIENCETM
Citations

28
checked on May 24, 2022

Page view(s)

358
checked on May 25, 2022

Download(s)

272
checked on May 25, 2022

Google ScholarTM

Check

Altmetric

Dimensions


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