Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm
10 pages, 1 figure, 11 tables.- PACS nrs.: 31.15.A-; 31.15.bw; 33.20.Fb; 33.15.Kr; 31.15.xr; 33.20.Tp ;
| Autor: | |
|---|---|
| Formato: | artículo |
| Fecha de publicación: | 2005 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/23787 |
| Acesso em linha: | http://hdl.handle.net/10261/23787 |
| Access Level: | acceso abierto |
| Palavra-chave: | Ab initio calculations Water Coupled cluster calculations Raman spectra Polarisability HF calculations Vibrational states GTO calculations Heavy water |
| id |
ES_7e415581db0f0a1581934874a8df0e21 |
|---|---|
| oai_identifier_str |
oai:digital.csic.es:10261/23787 |
| network_acronym_str |
ES |
| network_name_str |
España |
| repository_id_str |
|
| spelling |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nmAvila, GustavoAb initio calculationsWaterCoupled cluster calculationsRaman spectraPolarisabilityHF calculationsVibrational statesGTO calculationsHeavy water10 pages, 1 figure, 11 tables.- PACS nrs.: 31.15.A-; 31.15.bw; 33.20.Fb; 33.15.Kr; 31.15.xr; 33.20.Tp ;Coupled cluster calculations with a carefully designed basis set have been performed to obtain both static, α, and dynamic at 514.5 nm, α(514.5 nm), dipole polarizability surfaces of water. We employed a medium size basis set (13s10p6d3f/9s6p2d1f)[9s7p6d3f/6s5p2d1f] consisting of 157 contracted Gaussian-type functions that yields values near the Hartree–Fock limit for α [ G. Maroulis, J. Chem. Phys. 94, 1182 (1991) ]. The α and α(514.5 nm) surfaces were able to reproduce all the experimentally available information about the dipole polarizability of water, especially the Raman spectra of gaseous H2O, D2O, and HDO. Vibrational averages for the dipole polarizability of water molecule are also reported.This work was supported by the Spanish DGES, research project PB97-1203.Peer reviewedAmerican Institute of Physics201020102005info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501100501 bytesapplication/pdfhttp://hdl.handle.net/10261/23787reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1063/1.1867437info:eu-repo/semantics/openAccessoai:digital.csic.es:10261/237872026-05-22T06:33:51Z |
| dc.title.none.fl_str_mv |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm |
| title |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm |
| spellingShingle |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm Avila, Gustavo Ab initio calculations Water Coupled cluster calculations Raman spectra Polarisability HF calculations Vibrational states GTO calculations Heavy water |
| title_short |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm |
| title_full |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm |
| title_fullStr |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm |
| title_full_unstemmed |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm |
| title_sort |
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5 nm |
| dc.creator.none.fl_str_mv |
Avila, Gustavo |
| author |
Avila, Gustavo |
| author_facet |
Avila, Gustavo |
| author_role |
author |
| dc.subject.none.fl_str_mv |
Ab initio calculations Water Coupled cluster calculations Raman spectra Polarisability HF calculations Vibrational states GTO calculations Heavy water |
| topic |
Ab initio calculations Water Coupled cluster calculations Raman spectra Polarisability HF calculations Vibrational states GTO calculations Heavy water |
| description |
10 pages, 1 figure, 11 tables.- PACS nrs.: 31.15.A-; 31.15.bw; 33.20.Fb; 33.15.Kr; 31.15.xr; 33.20.Tp ; |
| publishDate |
2005 |
| dc.date.none.fl_str_mv |
2005 2010 2010 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article http://purl.org/coar/resource_type/c_6501 |
| format |
article |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/10261/23787 |
| url |
http://hdl.handle.net/10261/23787 |
| dc.language.none.fl_str_mv |
Inglés |
| language_invalid_str_mv |
Inglés |
| dc.relation.none.fl_str_mv |
http://dx.doi.org/10.1063/1.1867437 |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess |
| eu_rights_str_mv |
openAccess |
| dc.format.none.fl_str_mv |
100501 bytes application/pdf |
| dc.publisher.none.fl_str_mv |
American Institute of Physics |
| publisher.none.fl_str_mv |
American Institute of Physics |
| dc.source.none.fl_str_mv |
reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC instname:Consejo Superior de Investigaciones Científicas (CSIC) |
| instname_str |
Consejo Superior de Investigaciones Científicas (CSIC) |
| reponame_str |
DIGITAL.CSIC. Repositorio Institucional del CSIC |
| collection |
DIGITAL.CSIC. Repositorio Institucional del CSIC |
| repository.name.fl_str_mv |
|
| repository.mail.fl_str_mv |
|
| _version_ |
1869411722950868992 |
| score |
15,811543 |