| 1. Identity statement | ||||
| Reference Type | Journal Article | |||
| Site | mtc-m21b.sid.inpe.br | |||
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S | |||
| Identifier | 8JMKD3MGP3W34P/3PE7FKP | |||
| Repository | sid.inpe.br/mtc-m21b/2017/08.11.16.20 (restricted access) | |||
| Last Update | 2017:08.11.16.20.02 (UTC) administrator | |||
| Metadata Repository | sid.inpe.br/mtc-m21b/2017/08.11.16.20.02 | |||
| Metadata Last Update | 2018:06.04.02.27.43 (UTC) administrator | |||
| DOI | 10.1016/j.jms.2017.05.009 | |||
| ISSN | 0022-2852 | |||
| Citation Key | BarretoCBPALMA:2017:GeCaAp | |||
| Title | The spherical-harmonics representation for the interaction between diatomic molecules: the general case and applications to COACO and COAHF  | |||
| Year | 2017 | |||
| Month | July | |||
| Access Date | 2024, May 15 | |||
| Type of Work | journal article | |||
| Secondary Type | PRE PI | |||
| Number of Files | 1 | |||
| Size | 2539 KiB | |||
| 2. Context | ||||
| Author | 1 Barreto, Patrícia Regina Pereira 2 Cruz, Ana Claudia Pinheiro da Silva 3 Barreto, Rodrigo L. P. 4 Palazzetti, Federico 5 Albernaz, Alessandra F. 6 Lombardi, Andrea 7 Maciel, Glauciete S. 8 Aquilanti, Vincenzo | |||
| Resume Identifier | 1 8JMKD3MGP5W/3C9JJ2S | |||
| Group | 1 LABAP-COCTE-INPE-MCTIC-GOV-BR 2 CMS-ETES-SESPG-INPE-MCTIC-GOV-BR | |||
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais (INPE) 2 Instituto Nacional de Pesquisas Espaciais (INPE) 3 Universidade de Santa Catarina 4 Università di Perugia 5 Universidade de Brasília (UnB) 6 Università di Perugia 7 Università di Perugia 8 Università di Perugia | |||
| Author e-Mail Address | 1 patricia.barreto@inpe.br 2 ana.cruz@inpe.br | |||
| Journal | Journal of Molecular Spectroscopy | |||
| Volume | 337 | |||
| Pages | 163-177 | |||
| Secondary Mark | B1_ENGENHARIAS_II B2_QUÍMICA B2_ODONTOLOGIA B2_MATERIAIS B2_ASTRONOMIA_/_FÍSICA | |||
| History (UTC) | 2017-08-11 16:20:02 :: simone -> administrator :: 2017-08-11 16:20:37 :: administrator -> simone :: 2017 2017-08-11 16:21:36 :: simone -> administrator :: 2017 2017-08-12 13:42:59 :: administrator -> simone :: 2017 2017-12-15 14:04:53 :: simone -> administrator :: 2017 2018-06-04 02:27:43 :: administrator -> simone :: 2017 | |||
| 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 | The spherical-harmonics expansion is a mathematically rigorous procedure and a powerful tool for the representation of potential energy surfaces of interacting molecular systems, determining their spectroscopic and dynamical properties, specifically in van der Waals clusters, with applications also to classical and quantum molecular dynamics simulations. The technique consists in the construction (by ob initio or semiempirical methods) of the expanded potential interaction up to terms that provide the generation of a number of leading configurations sufficient to account for faithful geometrical representations. This paper reports the full general description of the method of the spherical-harmonics expansion as applied to diatomic-molecule - diatomic-molecule systems of increasing complexity: the presentation of the mathematical background is given for providing both the application to the prototypical cases considered previously (O-2-O-2, N-2-N-2, and N-2-O-2 systems) and the generalization to: (i) the CO-CO system, where a characteristic feature is the lower symmetry order with respect to the cases studied before, requiring a larger number of expansion terms necessary to adequately represent the potential energy surface; and (ii) the CO-HF system, which exhibits the lowest order of symmetry among this class of aggregates and therefore the highest number of leading configurations. | |||
| Area | FISPLASMA | |||
| Arrangement 1 | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > The spherical-harmonics representation... | |||
| Arrangement 2 | 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 |
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| 4. Conditions of access and use | ||||
| Language | en | |||
| Target File | Barreto_spherical.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 | ||||
| Linking | 8JMKD3MGP5W34M/3GAD77E | |||
| Mirror Repository | sid.inpe.br/mtc-m21b/2013/09.26.14.25.22 | |||
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS 8JMKD3MGPCW/3F358GL | |||
| Citing Item List | sid.inpe.br/bibdigital/2013/09.25.21.49 1 sid.inpe.br/mtc-m21/2012/07.13.14.57.42 1 sid.inpe.br/bibdigital/2013/10.14.21.39 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 number orcid parameterlist parentrepositories previousedition previouslowerunit progress project rightsholder schedulinginformation secondarydate secondarykey session shorttitle sponsor subject tertiarytype url | |||
| 7. Description control | ||||
| e-Mail (login) | simone | |||
| update | ||||