| 1. Identity statement | ||||
| Reference Type | Journal Article | |||
| Site | mtc-m21d.sid.inpe.br | |||
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S | |||
| Identifier | 8JMKD3MGP3W34T/457CSTH | |||
| Repository | sid.inpe.br/mtc-m21d/2021/08.03.12.52 (restricted access) | |||
| Last Update | 2021:08.03.12.52.42 (UTC) simone | |||
| Metadata Repository | sid.inpe.br/mtc-m21d/2021/08.03.12.52.42 | |||
| Metadata Last Update | 2022:04.03.23.14.03 (UTC) administrator | |||
| DOI | 10.1016/j.cplett.2021.138845 | |||
| ISSN | 0009-2614 | |||
| Citation Key | CorreaAlbeBarrAqui:2021:AbInCa | |||
| Title | Long-range strength and anisotropies of molecule-molecule interactions: Ab initio calculations, spherical harmonics expansions, and the second virial coefficient for the H2⋯F2 gaseous mixture  | |||
| Year | 2021 | |||
| Month | Sept. | |||
| Access Date | 2024, May 09 | |||
| Type of Work | journal article | |||
| Secondary Type | PRE PI | |||
| Number of Files | 1 | |||
| Size | 1258 KiB | |||
| 2. Context | ||||
| Author | 1 Correa, Eberth 2 Albernaz, Alessandra F. 3 Barreto, Patrícia Regina Pereira 4 Aquilanti, Vincenzo | |||
| Resume Identifier | 1 2 3 8JMKD3MGP5W/3C9JJ2S | |||
| Group | 1 2 3 COPDT-CGIP-INPE-MCTI-GOV-BR | |||
| Affiliation | 1 Universidade de Brasília (UnB) 2 Universidade de Brasília (UnB) 3 Instituto Nacional de Pesquisas Espaciais (INPE) 4 Consiglio Nazionale delle Ricerche | |||
| Author e-Mail Address | 1 eberth@unb.br 2 albernaz@unb.br 3 patricia.barreto@inpe.br 4 vincenzoaquilanti@yahoo.it | |||
| Journal | Chemical Physics Letters | |||
| Volume | 779 | |||
| Pages | e138845 | |||
| Secondary Mark | A2_ODONTOLOGIA A2_INTERDISCIPLINAR A2_ENGENHARIAS_III A2_ENGENHARIAS_II A2_CIÊNCIAS_AGRÁRIAS_I B1_QUÍMICA B1_MEDICINA_II B1_MEDICINA_I B1_MATERIAIS B1_FARMÁCIA B1_ENGENHARIAS_IV B1_CIÊNCIAS_BIOLÓGICAS_II B1_CIÊNCIAS_BIOLÓGICAS_I B1_CIÊNCIA_DE_ALIMENTOS B1_BIOTECNOLOGIA B1_BIODIVERSIDADE B1_ASTRONOMIA_/_FÍSICA B2_ENSINO | |||
| History (UTC) | 2021-08-03 12:52:42 :: simone -> administrator :: 2021-08-03 12:52:43 :: administrator -> simone :: 2021 2021-08-03 12:53:25 :: simone -> administrator :: 2021 2022-04-03 23:14:03 :: administrator -> simone :: 2021 | |||
| 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 | Pirani et al. model Potential energy surfaces Quantum chemistry Van der Waals systems | |||
| Abstract | The analytical representation of intermolecular interactions combines dynamical and structural viewpoints, utilizing a spherical harmonics expansion based on high-level ab initio generated stereodirected configurations. The potential energy surface of the H2⋯F2 system is built by a number of selected cuts (leading configurations); the best fits of their dependence on the intermolecular distance are phenomenologically represented by the Pirani et al. potential functions. The quality of the representation is validated by accurate calculations of a property of the gaseous mixture, the second virial coefficient, in a range of temperatures. Convergence is demonstrated by comparison with elaborate semiempirical approaches. | |||
| Area | FISPLASMA | |||
| Arrangement | urlib.net > CGIP > Long-range strength and... | |||
| 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 | correa_long_2021.pdf | |||
| User Group | simone | |||
| Reader Group | administrator simone | |||
| Visibility | shown | |||
| Archiving Policy | denypublisher denyfinaldraft24 | |||
| 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 3 sid.inpe.br/mtc-m21/2012/07.13.14.57.42 1 | |||
| Dissemination | WEBSCI; PORTALCAPES; COMPENDEX. | |||
| 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 label lineage mark mirrorrepository nextedition notes number 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 | ||||