| 1. Identity statement | ||||
| Reference Type | Journal Article | |||
| Site | mtc-m21b.sid.inpe.br | |||
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S | |||
| Identifier | 8JMKD3MGP3W34P/3P2G25P | |||
| Repository | sid.inpe.br/mtc-m21b/2017/05.31.19.20 (restricted access) | |||
| Last Update | 2017:05.31.19.20.01 (UTC) administrator | |||
| Metadata Repository | sid.inpe.br/mtc-m21b/2017/05.31.19.20.01 | |||
| Metadata Last Update | 2018:06.04.02.27.30 (UTC) administrator | |||
| DOI | 10.1007/s00894-017-3335-7 | |||
| ISSN | 1610-2940 | |||
| Citation Key | CorreaSilvBarrAlbe:2017:ThStH | |||
| Title | Theoretical study of the H + HCN −→ H + HNC process  | |||
| Year | 2017 | |||
| Month | May | |||
| Access Date | 2024, May 15 | |||
| Type of Work | journal article | |||
| Secondary Type | PRE PI | |||
| Number of Files | 1 | |||
| Size | 1403 KiB | |||
| 2. Context | ||||
| Author | 1 Correa, Eberth 2 Silva, Washington Barbosa da 3 Barreto, Patrícia Regina Pereira 4 Albernaz, Alessandra F. | |||
| Resume Identifier | 1 2 3 8JMKD3MGP5W/3C9JJ2S | |||
| Group | 1 2 3 LABAP-COCTE-INPE-MCTIC-GOV-BR | |||
| Affiliation | 1 Universidade de Brasília (UNB) 2 Instituto Federal de Educação, Ciência e Tecnologia de Goiás 3 Instituto Nacional de Pesquisas Espaciais (INPE) 4 Universidade de Brasília (UNB) | |||
| Author e-Mail Address | 1 eberth@unb.br 2 wassestf@gmail.com 3 patricia.barreto@inpe.br 4 alessandra@fis.unb.br | |||
| Journal | Journal of Molecular Modeling | |||
| Volume | 23 | |||
| Number | 5 | |||
| Secondary Mark | B1_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) | 2017-05-31 19:22:11 :: simone -> administrator :: 2017 2018-06-04 02:27:30 :: administrator -> simone :: 2017 | |||
| 3. Content and structure | ||||
| Is the master or a copy? | is the master | |||
| Content Stage | completed | |||
| Transferable | 1 | |||
| Content Type | External Contribution | |||
| Version Type | publisher | |||
| Keywords | H + HCN reaction Master equation method Thermal rate constants Transition state theory | |||
| Abstract | We present a theoretical study on the detailed mechanism and kinetics of the H + HCN → H + HNC process. The potential energy surface was calculated at the complete basis set quantum chemical method, CBS-QB3. The vibrational frequencies and geometries for four isomers (H 2CN, cis-HCNH, trans-HCNH, CNH 2), and seven saddle points (TSn where n = 1 − 7) are very important and must be considered during the process of formation of the HNC in the reaction were calculated at the B3LYP/6-311G(2d,d,p) level, within CBS-QB3 method. Three different pathways (PW1, PW2, and PW3) were analyzed and the results from the potential energy surface calculations were used to solve the master equation. The results were employed to calculate the thermal rate constant and pathways branching ratio of the title reaction over the temperature range of 300 up to 3000 K. The rate constants for reaction H + HCN → H + HNC were fitted by the modified Arrhenius expressions. Our calculations indicate that the formation of the HNC preferentially occurs via formation of cisHCNH, the fitted expression is kPW2(T) = 9.98 × 10−22T2.41 exp(−7.62 kcal.mol−1/RT) while the predicted overall rate constant kOverall(T) = 9.45 × 10−21T2.15 exp(−8.56 kcal.mol−1/RT) in cm3 molecule−1s−1. | |||
| Area | FISPLASMA | |||
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Theoretical study of... | |||
| doc Directory Content | access | |||
| source Directory Content | there are no files | |||
| agreement Directory Content |
| |||
| 4. Conditions of access and use | ||||
| Language | en | |||
| Target File | correa_theoretical.pdf | |||
| User Group | simone | |||
| Reader Group | administrator simone | |||
| Visibility | shown | |||
| Read Permission | deny from all and allow from 150.163 | |||
| Update Permission | not transferred | |||
| 5. Allied materials | ||||
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS | |||
| Citing Item List | sid.inpe.br/mtc-m21/2012/07.13.14.57.42 3 sid.inpe.br/bibdigital/2013/09.25.21.49 1 | |||
| Dissemination | WEBSCI; PORTALCAPES; SCOPUS. | |||
| Host Collection | sid.inpe.br/mtc-m21b/2013/09.26.14.25.20 | |||
| 6. Notes | ||||
| Empty Fields | alternatejournal archivingpolicy archivist callnumber copyholder copyright creatorhistory descriptionlevel e-mailaddress format isbn label lineage mark mirrorrepository nextedition notes orcid pages parameterlist parentrepositories previousedition previouslowerunit progress project rightsholder schedulinginformation secondarydate secondarykey session shorttitle sponsor subject tertiarymark tertiarytype url | |||
| 7. Description control | ||||
| e-Mail (login) | simone | |||
| update | ||||