| 1. Identity statement | |
| Reference Type | Conference Paper (Conference Proceedings) |
| Site | mtc-m16.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Repository | sid.inpe.br/marciana/2004/01.15.10.57 |
| Last Update | 2004:03.30.03.00.00 (UTC) administrator |
| Metadata Repository | sid.inpe.br/marciana/2004/01.15.10.57.43 |
| Metadata Last Update | 2018:06.05.01.20.46 (UTC) administrator |
| Secondary Key | INPE-10412-PRE/5911 |
| Citation Key | VilelaGargBarr:2003:ApCoTr |
| Title | Analytical potential energy surface for the Na + HF = NaF + H reaction: application of conventional transition-state theory  |
| Format | On-line |
| Year | 2003 |
| Access Date | 2024, May 13 |
| Secondary Type | PRE CN |
| Number of Files | 1 |
| Size | 93 KiB |
| 2. Context | |
| Author | 1 Vilela, Alessandra F. A. 2 Gargano, Ricardo 3 Barreto, Patricia Regina Pereira |
| Resume Identifier | 1 2 3 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 LAP-INPE-MCT-BR |
| Affiliation | 1 Instituto de Física, Universidade Brasília, CP04455 2 Brasília, DF, CEP 70919-970, Brazil 3 Laboratório Associado de Plasma - LAP |
| Conference Name | Encontro Nacional de Física Teórica e Computacional, 1. |
| Conference Location | Brasília, 2003 |
| Date | 2003 |
| Book Title | Anais |
| History (UTC) | 2018-06-05 01:20:46 :: administrator -> marciana :: 2003 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Keywords | tecnologia de plasma plasma technology kinetic properties |
| Abstract | In this work we present the kinetic properties of the title reaction from calculation of the rate constant using conventional Transition State Theory (TST), for the temperature range of 200-4000K. For that, direct dynamic method was applied, which used information on equilibrium geometries, electronic structure energy, first and second energy derivative calculated ab initio along the Minimum Energy Path (MEP). The optimization geometry, for the reactants and products, frequencies and total energies of each stationary point were determined by using the GAUSSIAN98 program. The geometry of the transition state was determined combining data from electronic structure calculation and the best two Na + HF analytical Potential Energy Surfaces(PES) found in literature: Bond Order 5(BO5) and Generalized Simulating Annealing(GSA) PES. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Analytical potential energy... |
| doc Directory Content | access |
| source Directory Content | there are no files |
| agreement Directory Content | there are no files |
| 4. Conditions of access and use | |
| data URL | http://urlib.net/ibi/sid.inpe.br/marciana/2004/01.15.10.57 |
| zipped data URL | http://urlib.net/zip/sid.inpe.br/marciana/2004/01.15.10.57 |
| Language | pt |
| Target File | AFAVilela_Anais_ENFTC2003.pdf |
| User Group | administrator |
| Visibility | shown |
| Copy Holder | SID/SCD |
| 5. Allied materials | |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| Citing Item List | sid.inpe.br/mtc-m21/2012/07.13.14.57.42 3 |
| Host Collection | sid.inpe.br/banon/2003/08.15.17.40 |
| 6. Notes | |
| Empty Fields | archivingpolicy archivist callnumber copyright creatorhistory descriptionlevel dissemination documentstage doi e-mailaddress edition editor electronicmailaddress identifier isbn issn label lineage mark mirrorrepository nextedition notes numberofvolumes orcid organization pages parameterlist parentrepositories previousedition previouslowerunit progress project publisher publisheraddress readergroup readpermission rightsholder schedulinginformation secondarydate secondarymark serieseditor session shorttitle sponsor subject tertiarymark tertiarytype type url versiontype volume |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |