| 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/2004/01.13.14.58 |
| Last Update | 2004:03.29.03.00.00 (UTC) administrator |
| Metadata Repository | sid.inpe.br/marciana/2004/01.13.14.58.53 |
| Metadata Last Update | 2018:06.05.01.20.45 (UTC) administrator |
| Secondary Key | INPE-10411-PRE/5910 |
| Citation Key | BarretoVileGarg:2003:StReNH |
| Title | Study of reaction NH3 + H = NH2 + H2 by a simple program to determine the reaction rate  |
| Format | On-line |
| Year | 2003 |
| Access Date | 2024, May 15 |
| Secondary Type | PRE CN |
| Number of Files | 1 |
| Size | 167 KiB |
| 2. Context | |
| Author | 1 Barreto, Patrícia Regina Pereira 2 Vilela, Alessandra F. A. 3 Gargano, Ricardo |
| Resume Identifier | 1 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 LAP-INPE-MCT-BR |
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais. Laboratório Associado de Plasma - LAP, - INPE/MCT, CP515 2 São José dos Campos, SP, CEP 12247-970, Brazil 3 Universidade Brasília, Instituto de Física, CP04455 4 Brasília, DF, CEP 70919-970, Brazil |
| Conference Name | Encontro Nacional de Física Teórica e Computacional, 1. |
| Conference Location | Brasília, DF, 2003 |
| Date | 2003 |
| Book Title | Anais |
| History (UTC) | 2018-06-05 01:20:45 :: 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 |
| Abstract | We developed a simple program to determine the reaction rate by using conventional transition state theory with the Wigner transmission coecient and also the thermodynamic properties of the species. The hydrogen abstraction in the reaction NH3 + H ! NH2 + H2 is used as a model to demonstrate usage of the program. The rate constants have been computed for the gas-phase chemical reaction over the temperature range of 200K - 4000K. To apply transition state theory, we must know the geometries, frequencies, and the potential energy for reactants and saddle point. This information is obtained from accurate electronic structure calculation performed using the GAUSSIAN98 program. Several reaction rates were calculated, each one considering the di erent energy calculated by the four methods and basis set. The rate constants obtained for MP4/6 - 31G level both agree with experimental and theoretical results, in the temperature range, 500 - 2000K. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Study of reaction... |
| 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/2004/01.13.14.58 |
| zipped data URL | http://urlib.net/zip/sid.inpe.br/marciana/2004/01.13.14.58 |
| Language | pt |
| Target File | study of reaction.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 | |