| 1. Identity statement | |
| Reference Type | Slides (Audiovisual Material) |
| Site | mtc-m16.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 6qtX3pFwXQZsFDuKxG/AKQa8 |
| Repository | sid.inpe.br/marciana/2004/01.13.15.06 |
| Last Update | 2004:03.29.03.00.00 (UTC) administrator |
| Metadata Repository | sid.inpe.br/marciana/2004/01.13.15.06.45 |
| Metadata Last Update | 2018:06.05.01.20.45 (UTC) administrator |
| Secondary Key | INPE-10356-PRE/5857 |
| Citation Key | BarretoVileGarg:2003:ThMoB/ |
| Title | Thermochemistry of molecules in the B/F/H/N system at the G-2 level of theory  |
| Format | On-line |
| Year | 2003 |
| Access Date | 2024, May 18 |
| Secondary Type | PRE CN |
| Number of Files | 1 |
| Size | 481 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 Plasma, Instituto Nacional de Pesquisas Espaciais. Laboratório Associado de 2 Universidade de, Brasília, Instituto de Física |
| Conference Name | Encontro Nacional de Física da Matéria Condensada, 26. |
| Conference Location | Caxambu, |
| Date | 2003 |
| Book Title | Anais |
| History (UTC) | 2006-09-28 20:55:59 :: administrator -> banon :: 2006-09-28 21:22:56 :: banon -> administrator :: 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 thermochemistryl |
| Abstract | A self-consistent set of thermochemical data, such as heats of formation, atomization energy, enthapy, entropy and heat capacity, for 39 chemical species in the B/F/H/N system are obtained at G-2 level of theory. Calculations were performed for both stable and radical species using the GAUSSIAN98 program. The geometry optimization and frequency calculation were carried out using the second order Möller-Plesset perturbation theory and the triple-zeta plus polarization 6-31G(d) basis set. Furthermore, we calculated the energies at the Gaussian-2 level of theory. Good agreement is found between the calculation and reference heats of formation and atomization energy for most molecules containing B, F, H and N, but for nine species there no experimental neither theoretical data, concerned to geometry or frequencies or energies, to compare. The maximum error, 3.9kcal mol-1, in a atomization energy is found for BH2 while for the heat of formation, error of 25.5kcal mol-1, is for the BF2. There have in general been large discrepancies between theoretical calculation and available experimental determination or estimates for BX2 species, from the reference this value is up to 24kcal mol-1 for the BF2. Polynomial fits of the predicted thermodynamic data over the 300-4000K temperature range were also determined. The species analyzed here are important in a kinetic mechanism for growth boron nitride in a CVD reactor. It is generally difficult to optimize conditions in a CVD reactor because film properties depend on complex interactions involving heat and mass transport, chemical kinetics, and thermochemistry. Developing a reliable set of thermodynamic data is a necessary first step for system optimization, since it provides important constraints on the possible reaction mechanism. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Thermochemistry of molecules... |
| 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/6qtX3pFwXQZsFDuKxG/AKQa8 |
| zipped data URL | http://urlib.net/zip/6qtX3pFwXQZsFDuKxG/AKQa8 |
| Language | en |
| Target File | thermochemistry.pdf |
| User Group | administrator banon marciana |
| Visibility | shown |
| Copy Holder | SID/SCD |
| Read Permission | allow from all |
| 5. Allied materials | |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| Citing Item List | sid.inpe.br/mtc-m21/2012/07.13.14.57.42 4 sid.inpe.br/bibdigital/2013/09.25.21.49 2 |
| 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 electronicmailaddress isbn issn label lineage mark mirrorrepository nextedition notes numberofslides orcid parameterlist parentrepositories previousedition previouslowerunit progress project publisher publisheraddress readergroup rightsholder schedulinginformation secondarydate secondarymark session shorttitle sponsor subject tertiarymark tertiarytype type url versiontype volume |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |