| 1. Identity statement | ||||
| Reference Type | Journal Article | |||
| Site | mtc-m21c.sid.inpe.br | |||
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S | |||
| Identifier | 8JMKD3MGP3W34R/43BQG42 | |||
| Repository | sid.inpe.br/mtc-m21c/2020/10.02.15.09 (restricted access) | |||
| Last Update | 2020:10.02.15.09.00 (UTC) simone | |||
| Metadata Repository | sid.inpe.br/mtc-m21c/2020/10.02.15.09.01 | |||
| Metadata Last Update | 2022:01.04.01.35.26 (UTC) administrator | |||
| DOI | 10.1007/s00894-020-04537-8 | |||
| ISSN | 1610-2940 | |||
| Citation Key | BarretoCruEucAlbCor:2020:SpHaRe | |||
| Title | Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex  | |||
| Year | 2020 | |||
| Month | Oct. | |||
| Access Date | 2024, May 15 | |||
| Type of Work | journal article | |||
| Secondary Type | PRE PI | |||
| Number of Files | 1 | |||
| Size | 1306 KiB | |||
| 2. Context | ||||
| Author | 1 Barreto, Patrícia Regina Pereira 2 Cruz, Ana Cláudia Pinheiro da Silva 3 Euclides, Henrique de Oliveira 4 Albernaz, Alessandra F. 5 Correa, Eberth | |||
| Resume Identifier | 1 8JMKD3MGP5W/3C9JJ2S | |||
| ORCID | 1 0000-0001-8227-2269 2 3 4 0000-0002-8258-8586 5 0000-0002-3437-0822 | |||
| Group | 1 LABAP-COCTE-INPE-MCTIC-GOV-BR 2 CMS-ETES-SESPG-INPE-MCTIC-GOV-BR 3 CMS-ETES-SESPG-INPE-MCTIC-GOV-BR | |||
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais (INPE) 2 Instituto Nacional de Pesquisas Espaciais (INPE) 3 Instituto Nacional de Pesquisas Espaciais (INPE) 4 Universidade de Brasília (UnB) 5 Universidade de Brasília (UnB) | |||
| Author e-Mail Address | 1 patricia.barreto@inpe.br 2 anaclaudia.ps.cruz@gmail.com 3 henriqueuclides@gmail.com 4 albernaz@unb.br 5 eberth@unb.br | |||
| Journal | Journal of Molecular Modeling | |||
| Volume | 26 | |||
| Number | 10 | |||
| Pages | e277 | |||
| Secondary Mark | B1_MEDICINA_II B1_MEDICINA_I B1_INTERDISCIPLINAR B1_FARMÁCIA B1_ENGENHARIAS_III B1_ENGENHARIAS_II B2_QUÍMICA B2_MATERIAIS B2_CIÊNCIAS_BIOLÓGICAS_III B2_CIÊNCIAS_BIOLÓGICAS_II B2_CIÊNCIAS_BIOLÓGICAS_I B2_CIÊNCIA_DA_COMPUTAÇÃO B2_BIOTECNOLOGIA B2_ASTRONOMIA_/_FÍSICA | |||
| History (UTC) | 2020-10-02 15:09:31 :: simone -> administrator :: 2020 2022-01-04 01:35:26 :: administrator -> simone :: 2020 | |||
| 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 | Symmetry-adapted perturbation theory Potential energy surface Van der Waals complex Spherical harmonics Second virial coefficient | |||
| Abstract | We perform a study of the molecular anisotropy for the H2 ··· H2 van der Waals system using a spherical harmonics expansion. We use six leading stable configurations to construct our analytical potential energy surface (PES) from ab initio calculations guided qualitatively by the symmetry-adapted perturbation theory (SAPT) analyses. We extrapolate the energies of the PES performed at the CCSD(T)/aug-cc-pVnZ (n = 2 and 3) levels to the complete basis set (CBS) limit. To best fit the shallow potential energy surface of each leading configuration with the intermolecular distance, it was employed an extended version of the Rydberg potential. To assess the quality of our extrapolated analytical PES, we calculate the second virial coefficients, which are in relatively good agreement with the experimental data. As a result, the spherical harmonics coefficients obtained might be of considerable relevance in spectroscopy and dynamics applications. | |||
| Area | FISPLASMA | |||
| Arrangement 1 | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Spherical harmonics representation... | |||
| Arrangement 2 | urlib.net > BDMCI > Fonds > Produção pgr ATUAIS > CMS > 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 | |||
| Read Permission | deny from all and allow from 150.163 | |||
| Update Permission | not transferred | |||
| 5. Allied materials | ||||
| 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 | |||
| Dissemination | WEBSCI; PORTALCAPES; SCOPUS. | |||
| Host Collection | urlib.net/www/2017/11.22.19.04 | |||
| 6. Notes | ||||
| Empty Fields | alternatejournal archivingpolicy archivist callnumber copyholder copyright creatorhistory descriptionlevel e-mailaddress format isbn label lineage mark mirrorrepository nextedition notes 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 | ||||