| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | plutao.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | J8LNKAN8RW/37NQQQL |
| Repository | dpi.inpe.br/plutao@80/2010/06.25.15.12 (restricted access) |
| Last Update | 2011:02.21.19.02.13 (UTC) administrator |
| Metadata Repository | dpi.inpe.br/plutao@80/2010/06.25.15.12.03 |
| Metadata Last Update | 2018:06.05.00.13.03 (UTC) administrator |
| Secondary Key | INPE--PRE/ |
| DOI | 10.1002/qua.22549 |
| ISSN | 0020-7608 |
| Label | lattes: 7805175643211598 2 DaCunhaBarSilMarGar:2010:ThRaCo |
| Citation Key | CunhaBarSilMarGar:2010:ThRaCo |
| Title | Thermal rate coefficients calculation for the H + LiH reaction  |
| Year | 2010 |
| Month | Set. |
| Access Date | 2024, May 15 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 207 KiB |
| 2. Context | |
| Author | 1 Cunha, Wiliam Ferreira da 2 Barreto, Patrícia Regina Pereira 3 Silva, Geraldo Magela E 4 Martins, João B. L. 5 Gargano, Ricardo |
| Resume Identifier | 1 2 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 2 LAP-CTE-INPE-MCT-BR |
| Affiliation | 1 Institute of Physics, University of Brasília, CP04455, Brasilia, DF, CEP 70919-970, Brazil 2 Instituto Nacional de Pesquisas Espaciais (INPE) 3 Institute of Physics, University of Brasília, CP04455, Brasilia, DF, CEP 70919-970, Brazil 4 Institute of Chemistry, University of Brasilia, CP 4478, Brasília, DF, CEP 70904-970, Brazil 5 Institute of Physics, University of Brasília, CP04455, Brasilia, DF, CEP 70919-970, Brazil |
| Author e-Mail Address | 1 patricia@plasma.inpe.br |
| e-Mail Address | patricia@plasma.inpe.br |
| Journal | International Journal of Quantum Chemistry |
| Volume | 110 |
| Number | 11 |
| Pages | 2024-2028 |
| 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) | 2010-06-29 12:04:19 :: lattes -> marciana :: 2010 2010-07-08 14:46:54 :: marciana -> administrator :: 2010 2010-12-08 15:20:14 :: administrator -> marciana :: 2010 2011-02-23 19:32:41 :: marciana -> lise@dpi.inpe.br :: 2010 2011-02-23 19:37:45 :: lise@dpi.inpe.br -> administrator :: 2010 2011-06-04 16:26:56 :: administrator -> marciana :: 2010 2011-09-14 11:41:40 :: marciana -> administrator :: 2010 2018-06-05 00:13:03 :: administrator -> marciana :: 2010 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Version Type | publisher |
| Keywords | abstração bimolecular estrutura eletrônica gaussian03 superfície de energia potencial teoria das estruturas de transição taxas de reação |
| Abstract | Transition State Theory, with Wigner tunneling correction, was employed to determine the thermal rate coefficients for the first excited state of the H+ + LiH reaction using the potential energy surface calculated and fitted by Martinazzo et al. [Martinazzo et al., J Chem Phys 2003, 119, 11241]. The calculated thermal rate coefficients, in the temperature range of 500-1,000 K, are near to the value of 10-9 cm3 s-1 and tend to a constant value (10-8 cm3 s-1) at lower temperatures (200 K). These results support the recent investigation of Bulut et al. that showed the TRC to be nearly independent of temperature. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Thermal rate coefficients... |
| 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 | 22549_ftp.pdf |
| User Group | administrator lattes lise@dpi.inpe.br 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://www3.interscience.wiley.com/journal/123318604/abstract?CRETRY=1&SRETRY=0 |
| Dissemination | WEBSCI; PORTALCAPES; COMPENDEX. |
| Host Collection | dpi.inpe.br/plutao@80/2008/08.19.15.01 |
| 6. Notes | |
| Notes | Proceedings of the XV Brazilian Symposium of Theoretical Chemistry |
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel format isbn lineage mark mirrorrepository 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 | |