| 1. Identity statement | |
| Reference Type | Conference Paper (Conference Proceedings) |
| Site | mtc-m16d.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 8JMKD3MGPDW34R/3QANAUH |
| Repository | sid.inpe.br/mtc-m16d/2018/01.03.12.43 |
| Last Update | 2018:01.03.12.43.25 (UTC) administrator |
| Metadata Repository | sid.inpe.br/mtc-m16d/2018/01.03.12.43.25 |
| Metadata Last Update | 2018:06.05.04.12.06 (UTC) administrator |
| ISSN | 2177-3114 |
| Citation Key | CruzBarr:2017:GeCaAp |
| Title | The spherical-harmonics representation for the interaction between XOY-AB molecules: the general case and applications to HOH-B2 and HOH-HB  |
| Format | On-line. |
| Year | 2017 |
| Access Date | 2024, May 14 |
| Secondary Type | cn |
| Number of Files | 1 |
| Size | 1288 KiB |
| 2. Context | |
| Author | 1 Cruz, Ana Cláudia Pinheiro da Silva 2 Barreto, Patrícia Regina Pereira |
| Resume Identifier | 1 2 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 CMS-ETES-SESPG-INPE-MCTIC-GOV-BR 2 LABAP-COCTE-INPE-MCTIC-GOV-BR |
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais (INPE) 2 Instituto Nacional de Pesquisas Espaciais (INPE) |
| Author e-Mail Address | 1 ana.cruz@inpe.br 2 patricia.barreto@inpe.br |
| Editor | Cerqueira, Christopher Shneider Bürger, Eduardo Escobar Yassuda, Irineu dos Santos Rodrigues, Italo Pinto Lima, Jeanne Samara dos Santos Oliveira, Mônica Elizabeth Rocha de Tenório, Plínio Ivo Gama |
| Conference Name | Workshop em Engenharia e Tecnologias Espaciais, 8 (WETE) |
| Conference Location | São José dos Campos |
| Date | 9-10 ago. 2017 |
| Publisher | Instituto Nacional de Pesquisas Espaciais (INPE) |
| Publisher City | São José dos Campos |
| Book Title | Anais |
| Organization | Instituto Nacional de Pesquisas Espaciais (INPE) |
| History (UTC) | 2018-01-04 10:58:10 :: simone -> administrator :: 2017 2018-06-05 04:12:06 :: administrator -> simone :: 2017 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Keywords | Potential Energy Surface Van der Waals clusters XOY-AB molecules Interaction Energy Spherical harmonics |
| Abstract | To calculate the potential energy surface (PES) of van der Waals interactions, the general case of XOY-AB molecules were represented through hyperspherical harmonics expansion, that is a mathematically rigorous procedure and a powerful tool for these interacting molecular systems, with applications also to classical and quantum molecular dynamics simulations. This technique consists in the construction of the expanded potential interaction up to terms that provide the generation of a number of leading configurations sufficient to explain faithful geometrical representations. The full general description of the method of the spherical harmonics expansion applied to the systems of nonlinear molecules interacting with diatomic molecules and applications to interaction for H2O with Hydrogen and Halogens atoms is also presented in this article. |
| Area | ETE |
| Type | Ciência e Tecnologia de Materiais e Controle |
| Arrangement 1 | urlib.net > BDMCI > Fonds > WETEs > 8º WETE > The spherical-harmonics representation... |
| Arrangement 2 | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > CGETE > 8º WETE > The spherical-harmonics representation... |
| Arrangement 3 | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > The spherical-harmonics representation... |
| Arrangement 4 | urlib.net > BDMCI > Fonds > Produção pgr ATUAIS > CMS > The spherical-harmonics representation... |
| doc Directory Content | access |
| source Directory Content | there are no files |
| agreement Directory Content | there are no files |
| 4. Conditions of access and use | |
| data URL | http://urlib.net/ibi/8JMKD3MGPDW34R/3QANAUH |
| zipped data URL | http://urlib.net/zip/8JMKD3MGPDW34R/3QANAUH |
| Language | en |
| Target File | 12_[ARTIGO] Ana Claudia Pinheiro.pdf |
| User Group | simone |
| Reader Group | administrator simone wete@inpe.br |
| Visibility | shown |
| Copyright License | urlib.net/www/2012/11.12.15.19 |
| Rightsholder | originalauthor yes |
| Read Permission | allow from all |
| Update Permission | not transferred |
| 5. Allied materials | |
| Mirror Repository | urlib.net/www/2011/03.29.20.55 |
| Next Higher Units | 8JMKD3MGP3W34P/3R44MF2 8JMKD3MGPCW/3ET2RFS 8JMKD3MGPCW/3F358GL |
| Citing Item List | sid.inpe.br/mtc-m21b/2018/05.08.16.30 4 sid.inpe.br/bibdigital/2013/09.25.21.49 1 sid.inpe.br/mtc-m21/2012/07.13.14.57.42 1 |
| Host Collection | sid.inpe.br/mtc-m19@80/2009/08.21.17.02 |
| 6. Notes | |
| Empty Fields | archivingpolicy archivist callnumber contenttype copyholder creatorhistory descriptionlevel dissemination doi e-mailaddress edition isbn label lineage mark nextedition notes numberofvolumes orcid pages parameterlist parentrepositories previousedition previouslowerunit progress project schedulinginformation secondarydate secondarykey secondarymark serieseditor session shorttitle sponsor subject tertiarymark tertiarytype url versiontype volume |
| 7. Description control | |
| e-Mail (login) | simone |
| update | |