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1. Identity statement
Reference TypeJournal Article
Sitemtc-m21c.sid.inpe.br
Holder Codeisadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S
Identifier8JMKD3MGP3W34R/3TQ7CNB
Repositorysid.inpe.br/mtc-m21c/2019/08.07.11.12   (restricted access)
Last Update2019:08.07.11.12.32 (UTC) simone
Metadata Repositorysid.inpe.br/mtc-m21c/2019/08.07.11.12.32
Metadata Last Update2020:01.06.11.42.17 (UTC) administrator
DOI10.1007/s00894-019-4113-5
ISSN1610-2940
Citation KeyEuclidesBarr:2019:ReRaH2
TitleReaction rate of H2CO (1A) and (3A) via TST
Year2019
MonthAug.
Access Date2024, May 14
Type of Workjournal article
Secondary TypePRE PI
Number of Files1
Size3002 KiB
2. Context
Author1 Euclides, Henrique de Oliveira
2 Barreto, Patrícia Regina Pereira
Resume Identifier1
2 8JMKD3MGP5W/3C9JJ2S
Group1 CMS-ETES-SESPG-INPE-MCTIC-GOV-BR
2 LABAP-COCTE-INPE-MCTIC-GOV-BR
Affiliation1 Instituto Nacional de Pesquisas Espaciais (INPE)
2 Instituto Nacional de Pesquisas Espaciais (INPE)
Author e-Mail Address1 henriqueuclides@gmail.com
2 patricia.barreto@inpe.br
JournalJournal of Molecular Modeling
Volume25
Number8
Pagese243
Secondary MarkB1_MEDICINA_II B1_MEDICINA_I B1_INTERDISCIPLINAR B1_FARMÁCIA B1_ENGENHARIAS_III B1_ENGENHARIAS_II B2_QUÍMICA B2_MATERIAIS B2_CIÊNCIAS_BIOLÓGICAS_III B2_CIÊNCIAS_BIOLÓGICAS_II B2_CIÊNCIAS_BIOLÓGICAS_I B2_CIÊNCIA_DA_COMPUTAÇÃO B2_BIOTECNOLOGIA B2_ASTRONOMIA_/_FÍSICA
History (UTC)2019-08-07 11:12:51 :: simone -> administrator :: 2019
2020-01-06 11:42:17 :: administrator -> simone :: 2019
3. Content and structure
Is the master or a copy?is the master
Content Stagecompleted
Transferable1
Content TypeExternal Contribution
Version Typepublisher
KeywordsRate constant
Quantum chemistry
H2CO
Formaldehyde
AbstractIn this work, we present the reaction rate and dissociation of formaldehyde H2CO, where we found three possible pathways for the singlet state (1A), and two for triplet state (3A). The optimized geometries and frequencies were determined at B3LYP/6-311g(2d,d,p) internal to CBS-QB3 methods. The reaction rates are calculated using the APUAMA code, applying the tunneling correction of Wigner, Eckart, and small curvature transmission coefficient (SCT), and the total reaction rate is presented in the Arrhenius form as k(1A)(T)=1.34×10−4T−0.60exp(6.57/RT) and k(3A)(T)=1.90×1046T−35.36exp(−245.11/RT), for singlet and triplet state, respectively.
AreaFISPLASMA
Arrangement 1urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Reaction rate of...
Arrangement 2urlib.net > BDMCI > Fonds > Produção pgr ATUAIS > CMS > Reaction rate of...
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4. Conditions of access and use
Languageen
Target Fileeuclides_reaction.pdf
User Groupsimone
Reader Groupadministrator
simone
Visibilityshown
Read Permissiondeny from all and allow from 150.163
Update Permissionnot transferred
5. Allied materials
Next Higher Units8JMKD3MGPCW/3ET2RFS
8JMKD3MGPCW/3F358GL
Citing Item Listsid.inpe.br/bibdigital/2013/09.25.21.49 3
sid.inpe.br/mtc-m21/2012/07.13.14.57.42 2
sid.inpe.br/bibdigital/2013/10.14.21.39 1
DisseminationWEBSCI; PORTALCAPES; SCOPUS.
Host Collectionurlib.net/www/2017/11.22.19.04
6. Notes
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