| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | plutao.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | J8LNKAN8RW/3AFL39A |
| Repository | dpi.inpe.br/plutao/2011/09.22.17.01.38 (restricted access) |
| Last Update | 2011:10.20.12.17.06 (UTC) administrator |
| Metadata Repository | dpi.inpe.br/plutao/2011/09.22.17.01.39 |
| Metadata Last Update | 2018:06.05.00.01.25 (UTC) administrator |
| DOI | 10.1088/0031-8949/84/02/028111 |
| ISSN | 0031-8949 |
| Label | lattes: 7805175643211598 1 BarretoAlPaLoGrAq:2011:InInIn |
| Citation Key | BarretoAlPaLoGrAq:2011:InInTe |
| Title | Hyperspherical representation of potential energy surfaces: intermolecular interactions in tetra-atomic and penta-atomic systems  |
| Project | Fundacao de Apoio a Pesquisa do Estado de Sao Paulo (FAPESP); Conselho Nacional de Desenvolvimento e Pesquisa (CNPq)[484374/2007-9]; MIUR (the Italian Ministry for University and Research); Fondazione Cassa di Risparmio di Perugia; ASI (the Italian Space Agency) |
| Year | 2011 |
| Month | Aug. |
| Access Date | 2024, May 04 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 287 KiB |
| 2. Context | |
| Author | 1 Barreto, Patrícia Regina Pereira 2 Albernaz, Alessandra F 3 Palazzetti, Federico 4 Lombardi, Andrea 5 Grossi, Gaia 6 Aquilanti, Vincenzo |
| Resume Identifier | 1 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 LAP-CTE-INPE-MCT-BR |
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais (INPE) 2 Instituto de Fìsica, Universidade de Brasìlia, CP04455, Brasìlia, DF, CEP 70919-970, Brazil 3 Dipartimento di Chimica, Università di Perugia, via Elce di Sotto 8, 06123 Perugia, Italy 4 5 Dipartimento di Chimica, Università di Perugia, via Elce di Sotto 8, 06123 Perugia, Italy 6 Dipartimento di Chimica, Università di Perugia, via Elce di Sotto 8, 06123 Perugia, Italy |
| Author e-Mail Address | 1 patricia@plasma.inpe.br |
| e-Mail Address | patricia@plasma.inpe.br |
| Journal | Physica Scripta |
| Volume | 84 |
| Number | 2 |
| Pages | 028111 |
| Secondary Mark | B4_ASTRONOMIA_/_FÍSICA B4_CIÊNCIAS_BIOLÓGICAS_II B3_MATERIAIS B3_QUÍMICA |
| History (UTC) | 2011-09-23 14:11:16 :: lattes -> secretaria.cpa@dir.inpe.br :: 2011 2011-11-03 13:47:12 :: secretaria.cpa@dir.inpe.br -> administrator :: 2011 2018-06-05 00:01:25 :: administrator -> marciana :: 2011 |
| 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 | H2O-O2 H2O-H2 H2O-N2 interações de van der Waals |
| Abstract | In this paper, we discuss the applications of spherical and hyperspherical harmonics expansions for potential energy surfaces for intermolecular interactions, focusing on four- and five-body problems. Case studies include diatomic-moleculediatomicmolecule systems, floppy-moleculerare-gas-atom cases, atomtriatomic, and nonlinear-moleculelinear-molecule systems. Among these systems, the important ones regarding water interaction with atoms and diatomic molecules are presented here to illustrate the use of spherical and hyperspherical coordinates and harmonics for weakly interacting systems. The interaction potential representation involves the distance between the centers of mass of the two molecules and a set of angles that defines the mutual orientation of the molecules, whose geometries are assumed to be either frozen in their equilibrium configurations or to vary according to specific large-amplitude modes. The potential energy surfaces in the given examples of waterhydrogen, nitrogen and oxygen interactions are generated at the CCSD(T)/aug-cc-pVTZ level. Comparisons to the theoretical and experimental results of recent works for these and similar systems are presented. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Hyperspherical representation of... |
| doc Directory Content | access |
| source Directory Content | there are no files |
| agreement Directory Content | there are no files |
| 4. Conditions of access and use | |
| Language | en |
| Target File | 1402-4896_84_2_028111.pdf |
| User Group | administrator lattes secretaria.cpa@dir.inpe.br |
| 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/3ET2RFS |
| URL (untrusted data) | http://iopscience.iop.org/1402-4896/84/2/028111 |
| Dissemination | WEBSCI; PORTALCAPES; COMPENDEX. |
| Host Collection | dpi.inpe.br/plutao@80/2008/08.19.15.01 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel format isbn lineage mark mirrorrepository nextedition notes orcid parameterlist parentrepositories previousedition previouslowerunit progress readergroup rightsholder schedulinginformation secondarydate secondarykey session shorttitle sponsor subject tertiarymark tertiarytype typeofwork |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |