Excited states of the water molecule : Analysis of the valence and Rydberg character
NAGIOS: RODERIC FUNCIONANDO

Excited states of the water molecule : Analysis of the valence and Rydberg character

DSpace Repository

Excited states of the water molecule : Analysis of the valence and Rydberg character

Show simple item record

dc.contributor.author Rubio Mas, María Mercedes
dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Merchán Bonete, Manuela
dc.date.accessioned 2010-05-06T09:06:16Z
dc.date.available 2010-05-06T09:06:16Z
dc.date.issued 2008
dc.identifier.uri http://hdl.handle.net/10550/2373
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000128000010104305000001&idtype=cvips&prog=normal&doi=10.1063/1.2837827 en
dc.source RUBIO, Mercedes ; SERRANO ANDRÉS, Luis ; MERCHAN, Manuela. Excited states of the water molecule: Analysis of the valence and Rydberg character. En: Journal of Chemical Physics, 2008, vol. 128 en
dc.subject Ab initio calculations ; Molecular configurations ; Orbital calculations ; Quantum chemistry ; Rydberg states ; SCF calculations ; Valency ; Water en
dc.title Excited states of the water molecule : Analysis of the valence and Rydberg character en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.2837827 en
dc.description.abstractenglish The excited states of the water molecule have been analyzed by using the extended quantum-chemical multistate CASPT2 method, namely, MS-CASPT2, in conjunction with large one-electron basis sets of atomic natural orbital type. The study includes 13 singlet and triplet excited states, both valence and 3s-, 3p-, and 3d-members of the Rydberg series converging to the lowest ionization potential and the 3s- and 3p-Rydberg members converging to the second low-lying state of the cation, 1 math. The research has been focused on the analysis of the valence or Rydberg character of the low-lying states. The computation of the 1 math state of water at different geometries indicates that it has a predominant 3s-Rydberg character at the equilibrium geometry of the molecule but it becomes progressively a valence state described mainly by the one-electron 1b1→4a1 promotion, as expected from a textbook of general chemistry, upon elongation of the O–H bonds. The described valence-Rydberg mixing is established to be originated by a molecular orbital (MO) Rydbergization process, as suggested earlier by R. S. Mulliken [Acc. Chem. Res. 9, 7 (1976)] . The same phenomenon occurs also for the 1 math state whereas a more complex behavior has been determined for the 2 math state, where both MO Rydbergization and configurational mixing take place. Similar conclusions have been obtained for the triplet states of the molecule. en
dc.description.private Mercedes.Rubio@uv.es Luis.Serrano@uv.es Manuela.Merchan@uv.es en

View       (385.8Kb)

This item appears in the following Collection(s)

Show simple item record

Search DSpace

Advanced Search

Browse

Statistics