| 1. Identity statement | ||||
| Reference Type | Journal Article | |||
| Site | mtc-m21b.sid.inpe.br | |||
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S | |||
| Identifier | 8JMKD3MGP3W34P/3LKHKLS | |||
| Repository | sid.inpe.br/mtc-m21b/2016/05.03.12.31 (restricted access) | |||
| Last Update | 2016:05.03.12.32.26 (UTC) administrator | |||
| Metadata Repository | sid.inpe.br/mtc-m21b/2016/05.03.12.31.50 | |||
| Metadata Last Update | 2018:06.04.02.40.45 (UTC) administrator | |||
| DOI | 10.1140/epjd/e2016-60530-2 | |||
| ISSN | 1434-6060 | |||
| Citation Key | RagniBitPruBarPos:2016:I.PoEn | |||
| Title | Umbrella motion of the methyl cation, radical, and anion molecules: I. potentials, energy levels and partition functions  | |||
| Year | 2016 | |||
| Month | Mar. | |||
| Access Date | 2024, May 15 | |||
| Type of Work | journal article | |||
| Secondary Type | PRE PI | |||
| Number of Files | 1 | |||
| Size | 624 KiB | |||
| 2. Context | ||||
| Author | 1 Ragni, Mirco 2 Bitencourt, Ana Carla P. 3 Prudente, Frederico V. 4 Barreto, Patrícia Regina Pereira 5 Posati, Tamara | |||
| Resume Identifier | 1 2 3 4 8JMKD3MGP5W/3C9JJ2S | |||
| Group | 1 2 3 4 LAP-CTE-INPE-MCTI-GOV-BR | |||
| Affiliation | 1 Universidade Estadual de Feira de Santana 2 Universidade Estadual de Feira de Santana 3 Universidade Federal da Bahia (UFBA) 4 Instituto Nacional de Pesquisas Espaciais (INPE) 5 Consiglio Nazionale Delle Ricerche | |||
| Author e-Mail Address | 1 mirco.ragni@gmail.com 2 3 4 patricia.barreto@inpe.br | |||
| Journal | European Physical Journal D | |||
| Volume | 70 | |||
| Number | 3 | |||
| Pages | 1426 | |||
| Secondary Mark | B1_ENGENHARIAS_IV B1_ENGENHARIAS_III B1_ENGENHARIAS_II B2_MEDICINA_II B2_MATEMÁTICA_/_PROBABILIDADE_E_ESTATÍSTICA B2_ASTRONOMIA_/_FÍSICA B5_MATERIAIS | |||
| History (UTC) | 2016-05-03 12:31:50 :: simone -> administrator :: 2018-06-04 02:40:45 :: administrator -> simone :: 2016 | |||
| 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 | Molecular Physics and Chemical Physics | |||
| Abstract | A study of the umbrella motion of the methyl cation, radical, and anion molecules is presented. This is the floppiest mode of vibration of all three species and its characterization is of fundamental importance for understanding their reactivity. Minimum Energy Paths of the umbrella motions according to the hyperspherical treatment were obtained, by single point calculations, at the CCSD(T)/aug-cc-pVQT level of theory in the Born-Oppenheimer approximation. These energy profiles permit us to calculate the vibrational levels through the Hyperquantization algorithm, which is shown appropriated for the description of the umbrella motion of these three molecules. The adiabatic electron affinity and ionization potentials were estimated to good accuracy. Partition functions are also calculated in order to obtain information on the reaction rates involving these groups. | |||
| Area | FISPLASMA | |||
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Umbrella motion of... | |||
| doc Directory Content | access | |||
| source Directory Content | there are no files | |||
| agreement Directory Content |
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| 4. Conditions of access and use | ||||
| Language | en | |||
| Target File | ragni_umbrella2.pdf | |||
| User Group | simone | |||
| Reader Group | administrator simone | |||
| Visibility | shown | |||
| Archiving Policy | denypublisher denyfinaldraft12 | |||
| Read Permission | deny from all and allow from 150.163 | |||
| Update Permission | not transferred | |||
| 5. Allied materials | ||||
| Mirror Repository | urlib.net/www/2011/03.29.20.55 | |||
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS | |||
| Citing Item List | sid.inpe.br/bibdigital/2013/09.25.21.49 3 sid.inpe.br/mtc-m21/2012/07.13.14.57.42 2 | |||
| Dissemination | WEBSCI; PORTALCAPES; COMPENDEX; SCOPUS. | |||
| Host Collection | sid.inpe.br/mtc-m21b/2013/09.26.14.25.20 | |||
| 6. Notes | ||||
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel e-mailaddress format isbn label lineage mark nextedition notes orcid 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 | ||||