| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | mtc-m16.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 6qtX3pFwXQZsFDuKxG/AKQi4 |
| Repository | sid.inpe.br/marciana/2004/01.13.15.13 (restricted access) |
| Last Update | 2013:04.05.15.00.27 (UTC) marciana |
| Metadata Repository | sid.inpe.br/marciana/2004/01.13.15.13.29 |
| Metadata Last Update | 2018:06.05.01.20.45 (UTC) administrator |
| Secondary Key | INPE-10338-PRE/5839 |
| DOI | 10.1016/j.theochem.2003.08.006 |
| ISSN | 0166-1280 |
| Citation Key | BarretoVileGarg:2003:SiPrDe |
| Title | A simple program to determine the reaction rate and thermodynamic properties of reacting system  |
| Year | 2003 |
| Access Date | 2024, May 06 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 174 KiB |
| 2. Context | |
| Author | 1 Barreto, Patrícia Regina Pereira 2 Vilela, Alessandra F. A. 3 Gargano, Ricardo |
| Group | 1 LAP-INPE-MCT-BR |
| Affiliation | 1 Laboratório Associado de Plasma. Instituto Nacional de Pesquisas Espaciais—INPE/MCT, CP515 2 São José dos Campos, SP, CEP 12247-970, Brazil 3 Instituto de Física, Universidade Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil |
| Author e-Mail Address | 1 patricia@plasma.inpe.br |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 639 |
| Pages | 167-176 |
| History (UTC) | 2013-03-04 17:52:09 :: administrator -> marciana :: 2003 2013-04-05 15:00:28 :: marciana -> administrator :: 2003 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 |
| Version Type | publisher |
| Keywords | tecnologia de plasma plasma tecnology kinetics thermal rate constants conventional transition state theory direct dynamics bimolecular abstraction GAUSSIAN 98 thermodynamic properties |
| Abstract | We developed a simple program to determine the reaction rate by using conventional transition state theory with the Wigner transmission coefficient 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 the program usage. The rate constants have been computed for the gas-phase chemical reaction over the temperature range of 2004000 K. Our data are in a good agreement with the published data for this reaction. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > A simple program... |
| 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 | 1-s2.0-S0166128003006341-main.pdf |
| User Group | administrator marciana |
| Visibility | shown |
| Copy Holder | SID/SCD |
| 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 |
| Dissemination | WEBSCI; PORTALCAPES. |
| Host Collection | sid.inpe.br/banon/2003/08.15.17.40 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyright creatorhistory descriptionlevel e-mailaddress format isbn label lineage mark mirrorrepository month nextedition notes number orcid parameterlist parentrepositories previousedition previouslowerunit progress project readergroup resumeid rightsholder schedulinginformation secondarydate secondarymark session shorttitle sponsor subject tertiarymark tertiarytype typeofwork url |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |