Publication
A spectroscopic survey of potential energy surfaces for the electronic ground state of the HO2 radical: a correction for the DMBE IV potential
| dc.contributor.author | Rio, Carolina | |
| dc.date.accessioned | 2015-08-31T15:16:30Z | |
| dc.date.available | 2015-08-31T15:16:30Z | |
| dc.date.issued | 2006-09 | |
| dc.description | We propose another approach to put right the DMBE IV potential. An additional gaussian term centered in the well depth can be ¯tted to the spectroscopic data using the Hellmann-Feynman theorem. The corrected DMBE IV potential accurately reproduces the rovibrational spectra keeping the remaining features constant. | por |
| dc.description.abstract | As a result of these studies there are a variety of potentials available for performing dynamical studies on HO2, both in order to determine its rovibrational states and for modelling chemical reactions. | por |
| dc.identifier.other | AUT: CRI01087; WWA01535; | |
| dc.identifier.uri | http://hdl.handle.net/10400.1/6708 | |
| dc.language.iso | eng | por |
| dc.peerreviewed | yes | por |
| dc.relation | Reactions of oxygen and hydrogen species relevant to atmospheric chemistry | |
| dc.subject | Potential energy surfaces | por |
| dc.subject | Spectroscopic | por |
| dc.title | A spectroscopic survey of potential energy surfaces for the electronic ground state of the HO2 radical: a correction for the DMBE IV potential | por |
| dc.type | conference object | |
| dspace.entity.type | Publication | |
| oaire.awardTitle | Reactions of oxygen and hydrogen species relevant to atmospheric chemistry | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/POCI/POCTI%2FCTA%2F41252%2F2001/PT | |
| oaire.citation.conferencePlace | Erkner (Berlin), Alemanha | por |
| oaire.citation.title | Symposium on Theoretical Chemistry Quantum Chemistry - Methods and Applications | por |
| oaire.fundingStream | POCI | |
| person.familyName | Rio | |
| person.givenName | Carolina | |
| person.identifier.ciencia-id | 041C-CEBA-D023 | |
| person.identifier.orcid | 0000-0001-5018-6542 | |
| person.identifier.rid | E-2940-2012 | |
| person.identifier.scopus-author-id | 6701614002 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| rcaap.rights | restrictedAccess | por |
| rcaap.type | conferenceObject | por |
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