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1. Identity statement
Reference TypeJournal Article
Siteplutao.sid.inpe.br
Holder Codeisadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S
IdentifierJ8LNKAN8RW/39RQD8E
Repositorydpi.inpe.br/plutao/2011/06.11.03.20   (restricted access)
Last Update2011:10.20.12.47.22 (UTC) administrator
Metadata Repositorydpi.inpe.br/plutao/2011/06.11.03.20.31
Metadata Last Update2018:06.05.00.01.19 (UTC) administrator
Secondary KeyINPE--PRE/
DOI10.1002/qua.22763
ISSN0020-7608
Labellattes: 7805175643211598 4 RagniPrudBiteBarr:2011:LiDiDi
Citation KeyRagniPrudBiteBarr:2011:LiDiDi
TitleAnalysis of vibrational modes of the P4 molecule through hyperspherical variants of the local orthogonal coordinates: the limit of dissociation in dimers
Year2011
Access Date2024, Oct. 31
Secondary TypePRE PI
Number of Files1
Size455 KiB
2. Context
Author1 Ragni, Mirco
2 Prudente, Frederico v
3 Bitencourt, Ana Carla Peixoto
4 Barreto, Patrícia Regina Pereira
Resume Identifier1
2
3
4 8JMKD3MGP5W/3C9JJ2S
Group1
2
3
4 LAP-CTE-INPE-MCT-BR
Affiliation1 Univ Fed Bahia UFBA, Inst Fis, Salvador, BA, Brazil
2 Univ Fed Bahia UFBA, Inst Fis, Salvador, BA, Brazil
3 UFRB, Ctr Formacao Prof, Amargosa, BA, Brazil
4 Instituto Nacional de Pesquisas Espaciais (INPE)
Author e-Mail Address1
2
3
4 patricia@plasma.inpe.br
e-Mail Addresspatricia@plasma.inpe.br
JournalInternational Journal of Quantum Chemistry
Volume111
Number7-8
Pages1719-1733
Secondary MarkB3_ASTRONOMIA_/_FÍSICA B3_BIOTECNOLOGIA B2_CIÊNCIAS_BIOLÓGICAS_I B2_CIÊNCIAS_BIOLÓGICAS_II B3_CIÊNCIAS_BIOLÓGICAS_III B1_ENGENHARIAS_II A2_ENGENHARIAS_III C_ENSINO_DE_CIÊNCIAS_E_MATEMATICA B2_FARMÁCIA A2_INTERDISCIPLINAR B3_MATEMÁTICA_/_PROBABILIDADE_E_ESTATÍSTICA B1_MATERIAIS B1_MEDICINA_I B1_MEDICINA_II B3_QUÍMICA
History (UTC)2011-06-11 17:43:44 :: lattes -> administrator :: 2011
2011-07-28 19:18:00 :: administrator -> marciana :: 2011
2011-10-20 12:47:22 :: marciana -> banon :: 2011
2011-11-23 13:58:03 :: banon -> administrator :: 2011
2018-06-05 00:01:19 :: administrator -> marciana :: 2011
3. Content and structure
Is the master or a copy?is the master
Content Stagecompleted
Transferable1
Content TypeExternal Contribution
Version Typefinaldraft
Keywordsorthogonal local coordinates
orthogonal Hamiltonian
cluster of phosphours
hyperspherical coordinates. POTENTIAL-ENERGY SURFACES
ELECTRON-AFFINITIES
ROTOVIBRATIONAL LEVELS
TETRAATOMIC MOLECULES
RELATIVE MOTION
KINETIC ENERGY
T-D
CLUSTERS
DYNAMICS
ANIONS
AbstractIn this work, we discuss the representation in different orthogonal coordinates sets of highly symmetric P(4) molecule whose equilibrium configuration is tetrahedral. For this purpose, the H (or diatom-diatom) and Wigner orthogonal representations are used to study the singlet (ground) electronic state of the title molecule, whereas the V (or diatom-satellites) scheme is used in the triplet electronic state analysis. The equilibrium geometries and the respective electronic energies of P(n), n = 1, ... , 4, are determined using the coupled cluster and DFT methodologies. Moreover, the vibrational harmonic modes and the minimum energy path of the P4 dissociation in P(2) dimers are calculated within DFT procedure. From these calculations, the diatom-diatom and Wigner vectors are used to analyze the behavior of vibrational modes, and the possible fragmentation channels (P(4) --> 2P(2), P(3) + P, P(2) + 2P, 4P) are discussed. The presented results are compared, when available, with previous theoretical and experimental ones. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1719-1733, 2011.
AreaFISPLASMA
Arrangementurlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Analysis of vibrational...
doc Directory Contentaccess
source Directory Contentthere are no files
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4. Conditions of access and use
Languageen
Target File22763_ftp.pdf
User Groupadministrator
banon
lattes
marciana
Visibilityshown
Archiving Policydenypublisher denyfinaldraft
Read Permissiondeny from all and allow from 150.163
Update Permissionnot transferred
5. Allied materials
Next Higher Units8JMKD3MGPCW/3ET2RFS
URL (untrusted data)http://onlinelibrary.wiley.com/doi/10.1002/qua.22763/abstract
DisseminationWEBSCI; PORTALCAPES; COMPENDEX.
Host Collectiondpi.inpe.br/plutao@80/2008/08.19.15.01
6. Notes
NotesInformações Adicionais: Article first published online: 24 AUG 2010.
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