| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | mtc-m16.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 6qtX3pFwXQZGivnJVY/M2LFC |
| Repository | sid.inpe.br/mtc-m16@80/2006/08.02.17.20 (restricted access) |
| Last Update | 2006:08.02.17.26.27 (UTC) administrator |
| Metadata Repository | sid.inpe.br/mtc-m16@80/2006/08.02.17.21.01 |
| Metadata Last Update | 2018:06.05.01.16.55 (UTC) administrator |
| Secondary Key | INPE--PRE/ |
| ISSN | 0166-1280 |
| Citation Key | BarretoVilGarRamSal:2006:NFRaCo |
| Title | NF3+N=NF2+NF rate constant calculated using TST with simple tunneling correction  |
| Year | 2006 |
| Access Date | 2024, May 15 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 168 KiB |
| 2. Context | |
| Author | 1 Barreto, Patrícia Regina Pereira 2 Vilela, Alessandra F. A. 3 Gargano, Ricardo 4 Ramalho, Simone S. 5 Salviano, Lucas R. |
| Resume Identifier | 1 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 LAP-INPE-MCT-BR |
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais, Laboratório Associado de Plasma (INPE.LAP) 2 Instituto de Física, Universidade Brasília 3 Instituto de Física, Universidade Brasília 4 Instituto de Física, Universidade Brasília 5 Instituto de Física, Universidade Brasília |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | In Press |
| History (UTC) | 2006-08-02 17:26:27 :: simone -> administrator :: 2018-06-05 01:16:55 :: administrator -> marciana :: 2006 |
| 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 gaussian 98 |
| Abstract | In this work, we present the rate constants, with the Wigner and Eckart tunneling corrections and the minimum energy path calculated with our own code for the NF3+N=NF2+NF gas-phase reaction, over the temperature range of 200-4000 K. The information about equilibrium geometries, frequencies and the potential energies for reactant, products and saddle point are obtained from accurate electronic structure calculation. The rate constant at the Arrhenius form, using Eckart tunneling correction is k(T)=1.7147×107T1.9701exp(-30043/RT). |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > NF3+N=NF2+NF rate constant... |
| 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 | NF3.pdf |
| User Group | administrator simone |
| Visibility | shown |
| 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. |
| Host Collection | sid.inpe.br/banon/2003/08.15.17.40 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel documentstage doi e-mailaddress electronicmailaddress format isbn label lineage mark mirrorrepository month nextedition notes number orcid pages 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 | |