| 1. Identity statement | |
| Reference Type | Journal Article |
| Site | mtc-m16.sid.inpe.br |
| Holder Code | isadg {BR SPINPE} ibi 8JMKD3MGPCW/3DT298S |
| Identifier | 6qtX3pFwXQZGivnJVY/M2LA2 |
| Repository | sid.inpe.br/mtc-m16@80/2006/08.02.17.15 (restricted access) |
| Last Update | 2006:08.02.17.15.50 (UTC) administrator |
| Metadata Repository | sid.inpe.br/mtc-m16@80/2006/08.02.17.15.51 |
| Metadata Last Update | 2018:06.05.01.16.55 (UTC) administrator |
| Secondary Key | INPE13945--PRE/9123 |
| ISSN | 0009-2614 |
| Citation Key | VilelaBarrCunh:2006:H2DiTr |
| Title | Ab initio studies of hydrogen-bonded complexes: The H2O dimer, trimer and H2OCO  |
| Year | 2006 |
| Month | Aug. |
| Access Date | 2024, May 14 |
| Secondary Type | PRE PI |
| Number of Files | 1 |
| Size | 163 KiB |
| 2. Context | |
| Author | 1 Vilela, Alessandra F. A. 2 Barreto, Patrícia Regina Pereira 3 Cunha, Carlos R. M. |
| Resume Identifier | 1 2 8JMKD3MGP5W/3C9JJ2S |
| Group | 1 2 LAP-INPE-MCT-BR |
| Affiliation | 1 Instituto de Física, Universidade Brasília 2 Instituto Nacional de Pesquisas Espaciais, Laboratório Associado de Plasma (INPE.LAP) 3 Instituto de Física, Universidade Brasília |
| Journal | Chemical Physics Letters |
| Volume | 427 |
| Number | 1/3 |
| Pages | 29-34 |
| History (UTC) | 2006-08-02 17:15:51 :: simone -> administrator :: 2018-06-05 01:16:55 :: administrator -> marciana :: 2006 |
| 3. Content and structure | |
| Is the master or a copy? | is the master |
| Content Stage | completed |
| Transferable | 1 |
| Content Type | External Contribution |
| Abstract | In this work, we present the H2O interaction with H2O, (H2O)2 and CO molecules using ab initio calculation combined with both supermolecular and multipolar expansion methods. Molecular structures and electronic properties of monomers were calculated with MP2/6-311++G(3d,3p) level. The interaction energy for the H2O dimer, trimer and H2OCO complex are -4.88, -13.85 and -1.68 kcal/mol, respectively, using the supermolecular approach and -4.667, -13.858 and -1.714 kcal/mol, respectively, using the multipolar expansion method, where the main contribution is the electrostatic one with 81.4%, 56.6% and 41.7% for the H2O dimer, trimer and H2OCO, respectively, showing that these polar molecules interact mainly through electrostatic forces. |
| Area | FISPLASMA |
| Arrangement | urlib.net > BDMCI > Fonds > Produção anterior à 2021 > LABAP > Ab initio studies... |
| 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 | Ab inicio studies of hydrogen bonded.pdf |
| User Group | administrator simone |
| Visibility | shown |
| Copy Holder | SID/SCD |
| Archiving Policy | denypublisher denyfinaldraft24 |
| Read Permission | deny from all and allow from 150.163 |
| 5. Allied materials | |
| Next Higher Units | 8JMKD3MGPCW/3ET2RFS |
| Dissemination | WEBSCI; PORTALCAPES; COMPENDEX. |
| Host Collection | sid.inpe.br/banon/2003/08.15.17.40 |
| 6. Notes | |
| Empty Fields | alternatejournal archivist callnumber copyright creatorhistory descriptionlevel documentstage doi e-mailaddress electronicmailaddress format isbn keywords label lineage mark mirrorrepository nextedition notes orcid 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 | |