| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | mtc-m16b.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 6qtX3pFwXQZGivnK2Y/SnaV5 |
| Repository | sid.inpe.br/mtc-m17@80/2007/12.05.16.19 (restricted access) |
| Last Update | 2007:12.05.16.19.06 (UTC) administrator |
| Metadata Repository | sid.inpe.br/mtc-m17@80/2007/12.05.16.19.07 |
| Metadata Last Update | 2018:06.05.03.36.00 (UTC) administrator |
| Secondary Key | INPE-15044-PRE/9955 |
| DOI | 10.1021/jp076268v |
| ISSN | 1089-5639 |
| Citation Key | BarretoViLoMaPaAq:2007:QuChCa |
| Title | The Hydrogen Peroxide-Rare Gas Systems: Quantum Chemical Calculations and Hyperspherical Harmonic Representation of the Potential Energy Surface for Atom-Floppy Molecule Interactions  |
| Year | 2007 |
| Access Date | 2024, Apr. 27 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 348 KiB |
| 2. Context | |
| Author | 1 Barreto, Patrícia Regina Pereira 2 Vilela, Alessandra F. A. 3 Lombardi, Andrea 4 Maciel, Glauciete S. 5 Palazzetti, Federico 6 Aquilanti, Vincenzo |
| Resume Identifier | 1 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 LAP-INPE-MCT-BR |
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais (INPE) 2 Instituto de Física, Universidade de Brasília (UNB) 3 Dipartimento di Chimica, Università di Perugia 4 Dipartimento di Chimica, Università di Perugia 5 Dipartimento di Chimica, Università di Perugia 6 Dipartimento di Chimica, Università di Perugia |
| Journal | Journal of Physical Chemistry A |
| Volume | x |
| History (UTC) | 2007-12-19 16:42:57 :: simone -> administrator :: 2008-06-29 02:38:33 :: administrator -> banon :: 2010-05-12 14:29:12 :: banon -> administrator :: 2012-10-24 00:07:53 :: administrator -> simone :: 2007 2013-02-20 15:20:11 :: simone -> administrator :: 2007 2018-06-05 03:36:00 :: administrator -> marciana :: 2007 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Abstract | A quantum chemical exploration is reported on the interaction potentials of H2O2 with the rare gases, He, Ne, Ar, Kr, and Xe. Hydrogen peroxide (the simplest example of chiral molecule in its equilibrium geometry) is modeled as rigid except for the torsional mode around the O-O bond. However, on the basis of previous work (Maciel, G. S.; et al. Chem. Phys. Lett. 2006 432, 383), the internal mode description is based, rather than on the vectors of the usual valence picture, on the orthogonal local representation, which was demonstrated useful for molecular dynamics simulations, because the torsion around the vector joining the center-of-mass of the two OH radicals mimics accurately the adiabatic reaction path for chirality changing isomerization, following the torsional potential energy profile from equilibrium through the barriers for the trans and cis geometries. The basic motivation of this work is the determination of potential energy surfaces for the interactions to be used in classical and quantum simulations of molecular collisions, specifically those leading to chirality changes of possible relevance in the modeling of prebiotic phenomena. Particular attention is devoted to the definition of coordinates and expansion formulas for the potentials, allowing for a faithful representation of geometrical and symmetry properties of these systems, prototypical of the interaction of an atom with a floppy molecule.. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > The Hydrogen Peroxide-Rare... |
| doc Directory Content | access |
| source Directory Content | there are no files |
| agreement Directory Content | there are no files |
| 4. Conditions of access and use | |
| Target File | the hydrogen peroxide.pdf |
| User Group | administrator banon simone |
| Visibility | shown |
| Copy Holder | SID/SCD |
| Archiving Policy | denypublisher denyfinaldraft12 |
| Read Permission | deny from all and allow from 150.163 |
| 5. Allied materials | |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| Dissemination | WEBSCI |
| Host Collection | lcp.inpe.br/ignes/2004/02.12.18.39 cptec.inpe.br/walmeida/2003/04.25.17.12 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyright creatorhistory descriptionlevel documentstage e-mailaddress electronicmailaddress format isbn keywords label language lineage mark mirrorrepository month nextedition notes number orcid pages parameterlist parentrepositories previousedition previouslowerunit progress project readergroup rightsholder schedulinginformation secondarydate secondarymark session shorttitle sponsor subject tertiarymark tertiarytype typeofwork url versiontype |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |