| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | mtc-m16.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 6qtX3pFwXQZ3r59YDa/GxKp9 |
| Repository | sid.inpe.br/iris@1916/2005/06.23.17.57 (restricted access) |
| Last Update | 2006:05.10.12.02.40 (UTC) administrator |
| Metadata Repository | sid.inpe.br/iris@1916/2005/06.23.17.57.03 |
| Metadata Last Update | 2018:06.05.01.16.06 (UTC) administrator |
| Secondary Key | INPE-13716-PRE/8909 |
| ISSN | 0020-7608 |
| Citation Key | VilelaGargBarr:2005:QuDyPr |
| Title | Quasi-classical dynamical properties and reaction rate of the Na+HF system on two different potential energy surfaces  |
| Project | Desenvolvimento de mecanismos cinéticos e superficiais para crescimento de nitreto de boro |
| Year | 2005 |
| Month | Jun. |
| Access Date | 2024, Apr. 28 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 222 KiB |
| 2. Context | |
| Author | 1 Vilela, A. F. A 2 Gargano, R. 3 Barreto, Patricia Regina Pereira |
| Resume Identifier | 1 2 3 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 2 3 LAP-INPE-MCT-BR |
| Affiliation | 1 Universidade de Brasília (UNB) 2 Universidade de Brasilia (UNB) 3 Instituto Nacional de Pesquisas Espaciais (INPE) |
| Journal | International Journal of Quantum Chemistry |
| Volume | 103 |
| Number | 5 |
| Pages | 695-702 |
| History (UTC) | 2006-05-10 12:02:40 :: sergio -> administrator :: 2006-09-28 22:29:57 :: administrator -> sergio :: 2008-01-07 12:52:52 :: sergio -> administrator :: 2008-06-10 22:39:29 :: administrator -> marciana :: 2010-02-23 15:02:18 :: marciana -> administrator :: 2018-06-05 01:16:06 :: administrator -> sergio :: 2005 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Keywords | Na plus HF reactive process potential energy surface quasi-classical trajectory reaction rate transition state theory / CHANGING REAGENT ENERGY EXCITATION DEPENDENCE |
| Abstract | Detailed dynamical properties and reaction rate calculations for the ground-state Na + HF -> NaF + H reaction are carried out using two different potential energy surfaces (PES): generalized simulated annealing PES (GSA PES) and bond order 5 PES (1305 PES). These studies show that the quality and efficacy of the GSA PES are comparable to the best PES (BO5 PES) found in the literature. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Quasi-classical dynamical properties... |
| 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 | vilela-quasi.pdf |
| User Group | administrator sergio |
| 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; COMPENDEX. |
| Host Collection | sid.inpe.br/banon/2003/08.15.17.40 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyright creatorhistory descriptionlevel doi e-mailaddress electronicmailaddress format isbn label lineage mark mirrorrepository nextedition notes orcid parameterlist parentrepositories previousedition previouslowerunit progress readergroup rightsholder schedulinginformation secondarydate secondarymark session shorttitle sponsor subject tertiarymark tertiarytype typeofwork url versiontype |
| 7. Description control | |
| e-Mail (login) | sergio |
| update | |