| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | plutao.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | J8LNKAN8RW/39RQD8E |
| Repository | dpi.inpe.br/plutao/2011/06.11.03.20 (restricted access) |
| Last Update | 2011:10.20.12.47.22 (UTC) administrator |
| Metadata Repository | dpi.inpe.br/plutao/2011/06.11.03.20.31 |
| Metadata Last Update | 2018:06.05.00.01.19 (UTC) administrator |
| Secondary Key | INPE--PRE/ |
| DOI | 10.1002/qua.22763 |
| ISSN | 0020-7608 |
| Label | lattes: 7805175643211598 4 RagniPrudBiteBarr:2011:LiDiDi |
| Citation Key | RagniPrudBiteBarr:2011:LiDiDi |
| Title | Analysis of vibrational modes of the P4 molecule through hyperspherical variants of the local orthogonal coordinates: the limit of dissociation in dimers  |
| Year | 2011 |
| Access Date | 2024, May 02 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 455 KiB |
| 2. Context | |
| Author | 1 Ragni, Mirco 2 Prudente, Frederico v 3 Bitencourt, Ana Carla Peixoto 4 Barreto, Patrícia Regina Pereira |
| Resume Identifier | 1 2 3 4 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 2 3 4 LAP-CTE-INPE-MCT-BR |
| Affiliation | 1 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 Address | 1 2 3 4 patricia@plasma.inpe.br |
| e-Mail Address | patricia@plasma.inpe.br |
| Journal | International Journal of Quantum Chemistry |
| Volume | 111 |
| Number | 7-8 |
| Pages | 1719-1733 |
| Secondary Mark | B3_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 Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Version Type | finaldraft |
| Keywords | orthogonal 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 |
| Abstract | In 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. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Analysis of vibrational... |
| doc Directory Content | access |
| source Directory Content | there are no files |
| agreement Directory Content | there are no files |
| 4. Conditions of access and use | |
| Language | en |
| Target File | 22763_ftp.pdf |
| User Group | administrator banon lattes marciana |
| Visibility | shown |
| Archiving Policy | denypublisher denyfinaldraft |
| Read Permission | deny from all and allow from 150.163 |
| Update Permission | not transferred |
| 5. Allied materials | |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| URL (untrusted data) | http://onlinelibrary.wiley.com/doi/10.1002/qua.22763/abstract |
| Dissemination | WEBSCI; PORTALCAPES; COMPENDEX. |
| Host Collection | dpi.inpe.br/plutao@80/2008/08.19.15.01 |
| 6. Notes | |
| Notes | Informações Adicionais: Article first published online: 24 AUG 2010. |
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel format isbn lineage mark mirrorrepository month nextedition orcid parameterlist parentrepositories previousedition previouslowerunit progress project readergroup rightsholder schedulinginformation secondarydate session shorttitle sponsor subject tertiarymark tertiarytype typeofwork |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |