| 1. Identity statement | ||||
| Reference Type | Journal Article | |||
| Site | mtc-m21d.sid.inpe.br | |||
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S | |||
| Identifier | 8JMKD3MGP3W34T/49P9SQP | |||
| Repository | sid.inpe.br/mtc-m21d/2023/09.04.13.38 (restricted access) | |||
| Last Update | 2023:09.04.13.38.27 (UTC) self-uploading-INPE-MCTI-GOV-BR | |||
| Metadata Repository | sid.inpe.br/mtc-m21d/2023/09.04.13.38.27 | |||
| Metadata Last Update | 2024:01.02.17.16.46 (UTC) administrator | |||
| DOI | 10.1007/s00214-023-03027-3 | |||
| ISSN | 1432-881X | |||
| Label | self-archiving-INPE-MCTIC-GOV-BR | |||
| Citation Key | AlbernazBarrCorr:2023:ThStIn | |||
| Title | Theoretical study of intermolecular interaction energy for F 2⋯ F 2 complex  | |||
| Year | 2023 | |||
| Month | Sept. | |||
| Access Date | 2024, May 15 | |||
| Type of Work | journal article | |||
| Secondary Type | PRE PI | |||
| Number of Files | 1 | |||
| Size | 1334 KiB | |||
| 2. Context | ||||
| Author | 1 Albernaz, Alessandra F. 2 Barreto, Patrícia Regina Pereira 3 Correa, Eberth | |||
| Resume Identifier | 1 2 8JMKD3MGP5W/3C9JJ2S | |||
| Group | 1 2 COPDT-CGIP-INPE-MCTI-GOV-BR | |||
| Affiliation | 1 Universidade de Brasília (UnB) 2 Instituto Nacional de Pesquisas Espaciais (INPE) 3 Universidade de Brasília (UnB) | |||
| Author e-Mail Address | 1 albernaz@unb.br 2 patricia.barreto@inpe.br 3 eberth@unb.br | |||
| Journal | Theoretical Chemistry Accounts | |||
| Volume | 142 | |||
| Number | 9 | |||
| Pages | e89 | |||
| Secondary Mark | A2_ODONTOLOGIA B1_QUÍMICA B1_MEDICINA_II B1_MATERIAIS B1_INTERDISCIPLINAR B1_ENGENHARIAS_IV B1_ENGENHARIAS_III B1_CIÊNCIAS_BIOLÓGICAS_I B1_BIOTECNOLOGIA B1_ASTRONOMIA_/_FÍSICA B2_CIÊNCIAS_BIOLÓGICAS_II B3_MATEMÁTICA_/_PROBABILIDADE_E_ESTATÍSTICA | |||
| History (UTC) | 2023-09-04 13:38:27 :: simone -> administrator :: 2023-09-04 13:38:28 :: administrator -> simone :: 2023 2023-09-04 13:38:48 :: simone -> administrator :: 2023 2023-12-18 23:44:39 :: administrator -> self-uploading-INPE-MCTI-GOV-BR :: 2023 2023-12-19 00:32:53 :: self-uploading-INPE-MCTI-GOV-BR -> administrator :: 2023 2024-01-02 17:16:46 :: administrator -> simone :: 2023 | |||
| 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 | F 2 dimer Potential energy surface Second virial coefficient Self-diffusion van der Waals complex Viscosity | |||
| Abstract | The ab initio intermolecular pair potentials of F 2 dimer were calculated for five leading stable configurations, using the symmetry-adapted perturbation theory. We employ an improved LennardJones potential to best fit the potential energy surface of each leading configuration. The molecular anisotropy is characterized through the expansion of the degrees of freedom of the analytical potential energy surface (PES) using the spherical harmonics. The resulting analytical PES is used to calculate the second virial coefficients and compared with the experimental values and other theoretical works to test the quality of the presented intermolecular potential. Finally, we performed the theoretical computation of viscosity and self-diffusion transport properties for the F 2⋯ F 2 system. | |||
| Area | FISPLASMA | |||
| Arrangement | urlib.net > BDMCI > Fonds > Produção a partir de 2021 > CGIP > Theoretical study 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 | s00214-023-03027-3.pdf | |||
| User Group | simone | |||
| Reader Group | administrator self-uploading-INPE-MCTI-GOV-BR simone | |||
| Visibility | shown | |||
| Archiving Policy | denypublisher denyfinaldraft12 | |||
| Read Permission | deny from all and allow from 150.163 | |||
| Update Permission | not transferred | |||
| 5. Allied materials | ||||
| Next Higher Units | 8JMKD3MGPCW/46KUES5 | |||
| Citing Item List | sid.inpe.br/bibdigital/2022/04.03.23.11 2 sid.inpe.br/mtc-m21/2012/07.13.14.57.42 1 | |||
| Dissemination | WEBSCI; PORTALCAPES. | |||
| Host Collection | urlib.net/www/2021/06.04.03.40 | |||
| 6. Notes | ||||
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel e-mailaddress format isbn lineage mark mirrorrepository 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 | ||||