| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | mtc-m16c.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 8JMKD3MGP8W/3498HD2 |
| Repository | sid.inpe.br/mtc-m18@80/2008/11.20.18.42 |
| Last Update | 2008:11.20.18.42.05 (UTC) administrator |
| Metadata Repository | sid.inpe.br/mtc-m18@80/2008/11.20.18.42.07 |
| Metadata Last Update | 2018:06.04.04.05.46 (UTC) administrator |
| Secondary Key | INPE--PRE/ |
| DOI | 10.1063/1.2994732 |
| ISSN | 0021-9606 |
| Citation Key | MacielBarPalLomAqu:2008:InToMo |
| Title | A quantum chemical study of H2S2: Intramolecular torsional mode and intermolecular interactions with rare gases  |
| Year | 2008 |
| Access Date | 2024, May 15 |
| Secondary Type | PRE PI |
| Number of Files | 2 |
| Size | 2892 KiB |
| 2. Context | |
| Author | 1 Maciel, Glauciete S. 2 Barreto, Patrícia Regina Pereira 3 Palazzetti, Federico 4 Lombardi, Andrea 5 Aquilanti, Vicenzo |
| Resume Identifier | 1 2 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 2 LAP-CTE-INPE-MCT-BR |
| Affiliation | 1 Dipartimento di Chimica, Università di Perugia 2 Instituto Nacional de Pesquisas Espaciais (INPE) 3 Dipartimento di Chimica, Università di Perugia 4 Dipartimento di Chimica, Università di Perugia 5 Dipartimento di Chimica, Università di Perugia |
| Journal | Journal of Chemical Physics |
| Volume | 129 |
| History (UTC) | 2008-11-20 18:42:07 :: simone -> administrator :: 2018-06-04 04:05:46 :: administrator -> marciana :: 2008 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Abstract | The structural and energetic properties of the H2S2 molecule have been studied using density functional theory, second-order MøllerPlesset method, and coupled cluster theory with several basis sets. In order to extend previous work on intra- and intermolecular dynamics of the chirality changing modes for H2O2 and its derivatives, our focus has been on the torsion around the SS bond, along with an extensive characterization of the intermolecular potentials of H2S2 with the rare gases (He, Ne, Ar, and Kr). Use is made of previously defined coordinates and expansion formulas for the potentials which allow for a faithful representation of geometrical and symmetry properties of these systems that involve the interaction of an atom with a floppy molecule. The potential energy surfaces obtained in this work are useful for classical and quantum mechanical simulations of molecular collisions responsible for chirality changing processes of possible interest in the modeling of prebiotic phenomena. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > A quantum chemical... |
| 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/8JMKD3MGP8W/3498HD2 |
| zipped data URL | http://urlib.net/zip/8JMKD3MGP8W/3498HD2 |
| Language | en |
| User Group | administrator simone |
| Visibility | shown |
| Archiving Policy | allowpublisher allowfinaldraft |
| Read Permission | allow from all |
| 5. Allied materials | |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| 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. |
| Host Collection | sid.inpe.br/mtc-m18@80/2008/03.17.15.17 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel documentstage e-mailaddress electronicmailaddress format isbn keywords label lineage mark mirrorrepository month nextedition notes number orcid pages parameterlist parentrepositories previousedition previouslowerunit progress project readergroup rightsholder schedulinginformation secondarydate secondarymark session shorttitle sponsor subject targetfile tertiarymark tertiarytype typeofwork url versiontype |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |