| 1. Identity statement | ||||
| Reference Type | Journal Article | |||
| Site | mtc-m21b.sid.inpe.br | |||
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S | |||
| Identifier | 8JMKD3MGP3W34P/3MA6SK5 | |||
| Repository | sid.inpe.br/mtc-m21b/2016/08.19.18.59 (restricted access) | |||
| Last Update | 2016:08.19.19.00.45 (UTC) simone | |||
| Metadata Repository | sid.inpe.br/mtc-m21b/2016/08.19.18.59.39 | |||
| Metadata Last Update | 2018:06.04.02.41.04 (UTC) administrator | |||
| DOI | 10.1021/acs.jpca.6b01718 | |||
| ISSN | 1089-5639 | |||
| Citation Key | AlbernazABCCGLP:2016:SpReCh | |||
| Title | Interactions of hydrogen molecules with halogen-containing diatomics from ab initio calculations: spherical-harmonics representation and characterization of the intermolecular potentials  | |||
| Year | 2016 | |||
| Month | July | |||
| Access Date | 2024, Apr. 26 | |||
| Type of Work | journal article | |||
| Secondary Type | PRE PI | |||
| Number of Files | 1 | |||
| Size | 4943 KiB | |||
| 2. Context | ||||
| Author | 1 Albernaz, Alessandra F. 2 Aquilanti, Vincenzo 3 Barreto, Patrícia Regina Pereira 4 Caglioti, Concetta 5 Cruz, Ana Claudia Pinheiro da Silva 6 Grossi, Gaia 7 Lombardi, Andrea 8 Palazzetti, Federico | |||
| Resume Identifier | 1 2 3 8JMKD3MGP5W/3C9JJ2S | |||
| Group | 1 2 3 LAP-CTE-INPE-MCTI-GOV-BR 4 5 CMS-ETES-SPG-INPE-MCTI-GOV-BR | |||
| Affiliation | 1 Universidade de Brasília (UnB) 2 Universitàdi Perugia 3 Instituto Nacional de Pesquisas Espaciais (INPE) 4 Universitàdi Perugia 5 Instituto Nacional de Pesquisas Espaciais (INPE) 6 Universitàdi Perugia 7 Universitàdi Perugia 8 Universitàdi Perugia | |||
| Author e-Mail Address | 1 2 3 patricia.barreto@inpe.br 4 5 ana.cruz@inpe.br | |||
| Journal | Journal of Physical Chemistry A | |||
| Volume | 120 | |||
| Number | 27 | |||
| Pages | 5315-5324 | |||
| Secondary Mark | A1_CIÊNCIAS_AMBIENTAIS A1_CIÊNCIAS_AGRÁRIAS_I A2_ODONTOLOGIA A2_MEDICINA_II A2_MEDICINA_I A2_MATERIAIS A2_INTERDISCIPLINAR A2_GEOCIÊNCIAS A2_FARMÁCIA A2_ENGENHARIAS_III A2_ENGENHARIAS_II A2_ASTRONOMIA_/_FÍSICA B1_QUÍMICA B1_ENGENHARIAS_IV B1_BIOTECNOLOGIA B2_BIODIVERSIDADE C_CIÊNCIAS_BIOLÓGICAS_I | |||
| History (UTC) | 2016-08-19 18:59:39 :: simone -> administrator :: 2016-08-19 18:59:40 :: administrator -> simone :: 2016 2016-08-19 19:00:45 :: simone -> administrator :: 2016 2018-06-04 02:41:04 :: 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 | |||
| Abstract | For the prototypical diatomic-molecule diatomic-molecule interactions H-2-HX and H-2-X-2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics representation of the potential energy surfaces (PESs). Dimer geometries are considered for sets of representative leading configurations, and the PESs are analyzed in terms of isotropic and anisotropic contributions. The leading configurations are individuated by selecting a minimal set of mutual orientations of molecules needed to build the spherical-harmonic expansion on geometrical and symmetry grounds. The terms of the PESs corresponding to repulsive and bonding dimer geometries and the averaged isotropic term, for each pair of interacting molecules, are compared with representations in terms of a potential function proposed by Pirani et al. (see Chem. Phys. Lett. 2004, 394, 37-44 and references therein). Connections of the involved parameters with molecular properties provide insight into the nature of the interactions. | |||
| Area | FISPLASMA | |||
| Arrangement | urlib.net > BDMCI > Fonds > Produção pgr ATUAIS > CMS > Interactions of hydrogen... | |||
| 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 | albernaz_interactions.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 8JMKD3MGPCW/3F358GL | |||
| Citing Item List | sid.inpe.br/mtc-m21/2012/07.13.14.57.42 2 sid.inpe.br/bibdigital/2013/09.25.21.49 1 | |||
| Dissemination | WEBSCI | |||
| 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 keywords 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 | ||||