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1. Identity statement
Reference TypeReport
Sitemtc-m21d.sid.inpe.br
Holder Codeisadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S
Identifier8JMKD3MGP3W34T/49SRM92
Repositorysid.inpe.br/mtc-m21d/2023/09.26.14.51
Last Update2023:09.26.14.56.53 (UTC) simone
Metadata Repositorysid.inpe.br/mtc-m21d/2023/09.26.14.51.30
Metadata Last Update2024:01.02.17.16.47 (UTC) administrator
Citation KeyHelmeisterBarr:2023:TaReSi
TitleTaxas de reação para sistemas envolvendo metanol e halogênios
ProjectTaxa de reação de sistemas reagentes envolvendo halogênios
Year2023
Access Date2024, May 15
TypeRPQ
Number of Pages41
Number of Files1
Size644 KiB
2. Context
Author1 Helmeister, João Pedro Marretto
2 Barreto, Patrícia Regina Pereira
Resume Identifier1
2 8JMKD3MGP5W/3C9JJ2S
Group1
2 COPDT-CGIP-INPE-MCTI-GOV-BR
Affiliation1 Universidade de Campinas (UNICAMP)
2 Instituto Nacional de Pesquisas Espaciais (INPE)
Author e-Mail Address1 j174564@dac.unicamp.br
2 patrícia.barreto@inpe.br
e-Mail Addressj174564@dac.unicamp.br
InstitutionInstituto Nacional de Pesquisas Espaciais
CitySão José dos Campos
History (UTC)2023-09-26 14:56:53 :: simone :: 2022 -> 2023
2023-09-26 14:56:56 :: simone -> administrator :: 2023
2024-01-02 17:16:47 :: administrator -> simone :: 2023
3. Content and structure
Is the master or a copy?is the master
Content Stagecompleted
Transferable1
KeywordsAPUAMA
Python
tunelamento
taxas de Reação
TST
AbstractABSTRACT: The work in question started in 2021, based on the study of reaction rates, using Transition State Theory (TST) for systems involving halogens, particularly reactions of methanol (CH 3 OH) and atoms of bromine, fl uorine, and chlorine (Br, F, and Cl) and hydrogen (H), based on the APUAMA software for calculating reaction rates and thermodynamic properties. From this, a decision was made to rewrite the APUAMA code into the Python language, which will allow greater fl exibility and further program functions. Among the improvements is the extraction of data from GAUSSIAN outputs, without the need for manual collection, eliminating the possibility of errors. In addition it provides a set of Python libraries for integral calculations such as (Sympy), used in tunneling corrections, achieving greater accuracy of results when compared to previous versions of APUAMA.
AreaFISPLASMA
Arrangement 1urlib.net > BDMCI > Fonds > Produção a partir de 2021 > CGIP > Taxas de reação...
Arrangement 2Taxas de reação...
doc Directory Contentaccess
source Directory Contentthere are no files
agreement Directory Content
agreement.html 26/09/2023 11:51 1.7 KiB 
4. Conditions of access and use
data URLhttp://urlib.net/ibi/8JMKD3MGP3W34T/49SRM92
zipped data URLhttp://urlib.net/zip/8JMKD3MGP3W34T/49SRM92
Languagept
Target FileRelatorio_Final_Joao_Pedro_Marretto_Helmeister.pdf
User Groupsimone
Visibilityshown
Rightsholderoriginalauthor yes
Read Permissionallow from all
Update Permissionnot transferred
5. Allied materials
Next Higher Units8JMKD3MGPCW/46KUES5
8JMKD3MGPDW34P/4A7NFG8
Citing Item Listsid.inpe.br/mtc-m16c/2023/11.14.02.16 4
sid.inpe.br/bibdigital/2022/04.03.23.11 2
sid.inpe.br/mtc-m21/2012/07.13.14.57.42 1
Host Collectionurlib.net/www/2021/06.04.03.40
6. Notes
NotesBolsa PIBIC/PIBITI/INPE/CNPq.
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7. Description control
e-Mail (login)simone
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