| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | mtc-m16.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 6qtX3pFwXQZ3r59YDa/GxKCF |
| Repository | sid.inpe.br/iris@1916/2005/06.23.18.09 (restricted access) |
| Last Update | 2008:01.10.15.48.02 (UTC) administrator |
| Metadata Repository | sid.inpe.br/iris@1916/2005/06.23.18.09.26 |
| Metadata Last Update | 2018:06.05.01.16.06 (UTC) administrator |
| Secondary Key | INPE-15129-PRE/10036 |
| ISSN | 0020-7608 |
| Citation Key | BarretoVileGarg:2005:ThStRe |
| Title | Theoretical study of the reactions BF3+BX, where X = H or N  |
| Year | 2005 |
| Month | Jun. |
| Access Date | 2024, Apr. 27 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 372 KiB |
| 2. Context | |
| Author | 1 Barreto, Patrícia Regina Pereira 2 Vilela, A. F. A. 3 Gargano, R. |
| Resume Identifier | 1 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 LAP-INPE-MCT-BR |
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais, Laboratorio Associado Plasma(INPE, LAP) 2 Universidade de Brasilia, Instituto Fisica, Brasilia |
| Author e-Mail Address | 1 patricia@plasma.inpe.br |
| Journal | International Journal of Quantum Chemistry |
| Volume | 103 |
| Number | 5 |
| Pages | 685-694 |
| History (UTC) | 2005-06-23 18:09:26 :: sergio -> administrator :: 2006-09-28 22:29:58 :: administrator -> sergio :: 2008-01-07 12:52:52 :: sergio -> marciana :: 2008-01-10 15:48:02 :: marciana -> administrator :: 2018-06-05 01:16:06 :: administrator -> marciana :: 2005 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Keywords | kinetics thermal rate constants conventional transition state theory direct dynamics bimolecular abstraction GAUSSIAN 98 boron trifluoride / TRANSITION-STATE THEORY AB-INITIO DISSOCIATION-ENERGY MATRIX-ISOLATION BORON PARTICLES THERMOCHEMISTRY COMBUSTION ABSTRACTION MOLECULES FLUORINE |
| Abstract | This work presents the rate constant for the gas-phase reaction BF3 + BX, where X = H or N, over the temperature range of 200-4,000 K. Conventional transition state theory (TST) is used to study these reactions. Geometries, frequencies, and the potential energy for reactant, products, and saddle point are obtained from accurate electronic structure calculations performed with the GAUSSIAN 98 program. The reaction rate for these reactions are determined using a simple code developed for this task. (c) 2005 Wiley Periodicals, Inc. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Theoretical study of... |
| 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 | theoretical study, Barreto P.R.P..pdf |
| User Group | administrator marciana sergio |
| Visibility | shown |
| Copy Holder | SID/SCD |
| Archiving Policy | denypublisher denyfinaldraft |
| Read Permission | deny from all and allow from 150.163 |
| 5. Allied materials | |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| Dissemination | WEBSCI; PORTALCAPES; COMPENDEX. |
| Host Collection | sid.inpe.br/banon/2003/08.15.17.40 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyright creatorhistory descriptionlevel documentstage doi e-mailaddress format isbn label lineage mark mirrorrepository nextedition notes orcid parameterlist parentrepositories previousedition previouslowerunit progress project readergroup rightsholder schedulinginformation secondarydate secondarymark session shorttitle sponsor subject tertiarymark tertiarytype typeofwork url versiontype |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |