| dc.rights.license | http://creativecommons.org/licenses/by/4.0 - Atribución | es_MX |
| dc.contributor.author | RAMON HERNANDEZ LAMONEDA | es_MX |
| dc.coverage.spatial | MEX - México | es_MX |
| dc.date | 2023 | |
| dc.date.accessioned | 2023-10-09T17:20:00Z | |
| dc.date.available | 2023-10-09T17:20:00Z | |
| dc.identifier.issn | 1439-7641 | |
| dc.identifier.uri | http://riaa.uaem.mx/handle/20.500.12055/4136 | |
| dc.description | We present a detailed theoretical study of the molecular oxygen trimer where the potential energy surfaces of the seven multiplet states have been calculated by means of a pair approximation with very accurate dimer ab initio potentials. In order to obtain all the states a matrix representation of the potential using the uncoupled spin representation has been applied. The S¼0 and S¼1 states are nearly degenerate and low-lying isomers appear for most multiplicities. A crucial point in deciding the relative stabilities is the zero-point energy which represents a sizable fraction of the electronic well-depth. Therefore, we have performed accurate diffusion Monte Carlo studies of the lowest state in each multiplicity. Analysis of the wave function allows a deeper interpretation of the cluster structures, finding that they are significantly floppy in most cases. | es_MX |
| dc.format | pdf - Adobe PDF | es_MX |
| dc.language | eng - Inglés | es_MX |
| dc.publisher | Chemistry Europe | es_MX |
| dc.relation.ispartof | ChemPhysChem | es_MX |
| dc.relation.uri | https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.202300387 | es_MX |
| dc.rights | openAccess - Acceso Abierto | es_MX |
| dc.subject | 2 - BIOLOGÍA Y QUÍMICA | es_MX |
| dc.subject.classification | van der Waals clusters, Diffusion Monte Carlo,Spincoupling, ab initio potentials, multiplet states | es_MX |
| dc.subject.other | 23 - QUÍMICA | es_MX |
| dc.title | Molecular Oxygen Trimer: Multiplet Structures and Stability | es_MX |
| dc.type | article - Artículo | es_MX |
| uaem.unidad | Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) - Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) | es_MX |
| dc.type.publication | publishedVersion | es_MX |
| dc.audience | researchers - Investigadores | es_MX |
