| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | mtc-m16d.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 8JMKD3MGP7W/3759STP |
| Repository | sid.inpe.br/mtc-m19@80/2010/03.09.16.02 (restricted access) |
| Last Update | 2010:03.09.16.10.26 (UTC) administrator |
| Metadata Repository | sid.inpe.br/mtc-m19@80/2010/03.09.16.02.19 |
| Metadata Last Update | 2018:06.05.04.36.35 (UTC) administrator |
| Secondary Key | INPE--PRE/ |
| DOI | 10.1021/jp9051819 |
| ISSN | 1089-5639 |
| Citation Key | BarretoRibaPala:2009:PoEnSu |
| Title | Potential Energy Surface for the H2O-H-2 System  |
| Year | 2009 |
| Month | Dec. |
| Access Date | 2024, Apr. 28 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 326 KiB |
| 2. Context | |
| Author | 1 Barreto, P. R. P 2 Ribas, V. W. ) 3 Palazzetti, F. |
| Group | 1 LAP-CTE-INPE-MCT-BR 2 LAP-CTE-INPE-MCT-BR |
| Affiliation | 1 Instituto Nacional de Pesquisas Espaciais (INPE) 2 Instituto Nacional de Pesquisas Espaciais (INPE) |
| Journal | Journal of Physical Chemistry A |
| Volume | 113 |
| Number | 52 |
| Pages | 15047-15054 |
| History (UTC) | 2010-03-09 16:10:33 :: marciana -> administrator :: 2010-05-11 01:03:56 :: administrator -> marciana :: 2011-10-20 12:44:40 :: marciana -> administrator :: 2018-06-05 04:36:35 :: administrator -> marciana :: 2009 |
| 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 | INTERATOMIC FORCES WATER DIMER AB-INITIO MOLECULES CLUSTERS POLARIZABILITY SCATTERING DYNAMICS SPECTRA BOND |
| Abstract | In the present paper, we introduce a representation of the potential energy surface for the H2O center dot center dot center dot H-2 system based on orthogonal vectors, assuming that the two molecules are rigid. We represent the interaction potential by an expansion in real hyperspherical harmonics depending on the distance between the centers of mass of the two molecules and oil four angles, which account for two contributions: an external one depending on the three angle variables which define the mutual orientation of the two molecules and an internal one expressed by the angle which describes the position of the oxygen atom in H2O with respect to the H2O center dot center dot center dot H2 system. The surface was generated in the framework of the Supermolecular approach, using the counterpoise-corrected interaction energies at the MP2/aug-cc-pVQZ level. Comparisons with other recent work are presented and features of the representation discussed. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Potential Energy Surface... |
| doc Directory Content | access |
| source Directory Content | there are no files |
| agreement Directory Content | there are no files |
| 4. Conditions of access and use | |
| Language | en |
| Target File | jp9051819.pdf |
| User Group | administrator marciana |
| Visibility | shown |
| Archiving Policy | denypublisher denyfinaldraft12 |
| Read Permission | deny from all and allow from 150.163 |
| Update Permission | not transferred |
| 5. Allied materials | |
| Mirror Repository | sid.inpe.br/mtc-m19@80/2009/08.21.17.02.53 |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| Dissemination | WEBSCI |
| Host Collection | sid.inpe.br/mtc-m19@80/2009/08.21.17.02 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyholder copyright creatorhistory descriptionlevel e-mailaddress electronicmailaddress format isbn label lineage mark nextedition notes orcid parameterlist parentrepositories previousedition previouslowerunit progress project readergroup resumeid rightsholder schedulinginformation secondarydate secondarymark session shorttitle sponsor subject tertiarymark tertiarytype typeofwork url |
| 7. Description control | |
| e-Mail (login) | marciana |
| update | |