Theoretical characterization of the lowest-energy absorption band of pyrrole
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Theoretical characterization of the lowest-energy absorption band of pyrrole

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Theoretical characterization of the lowest-energy absorption band of pyrrole

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dc.contributor.author Roos, Björn O.
dc.contributor.author Malmqvist, Per-Ake
dc.contributor.author Molina, Vincent
dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Merchán Bonete, Manuela
dc.date.accessioned 2010-06-14T08:13:56Z
dc.date.available 2010-06-14T08:13:56Z
dc.date.issued 2002
dc.identifier.uri http://hdl.handle.net/10550/12949
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000116000017007526000001&idtype=cvips&prog=normal&doi=10.1063/1.1465406 en
dc.source ROOS, Björn O. ; MALMQVIST, Per-Ake ; MOLINA, Vincent ; SERRANO ANDRÉS, Luis ; MERCHÁN, Manuela. Theoretical characterization of the lowest-energy absorption band of pyrrole. En: Journal of Chemical Physics, 2002, vol. 116, no. 17 en
dc.subject Organic compounds ; Vibrational states ; Perturbation theory ; Rydberg states ; Orbital calculations en
dc.title Theoretical characterization of the lowest-energy absorption band of pyrrole 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 10.1063/1.1465406 en
dc.description.abstractenglish The lowest-energy band of the electronic spectrum of pyrrole has been studied with vibrational resolution by using multiconfigurational second-order perturbation theory (CASPT2) and its multistate extension (MS–CASPT2) in conjunction with large atomic natural orbital-type basis sets including Rydberg functions. The obtained results provide a consistent picture of the recorded spectrum in the energy region 5.5–6.5 eV and confirm that the bulk of the intensity of the band arises from a ππ∗ intravalence transition, in contradiction to recent theoretical claims. Computed band origins for the 3s,3p Rydberg electronic transitions are in agreement with the available experimental data, although new assignments are suggested. As illustrated in the paper, the proper treatment of the valence–Rydberg mixing is particularly challenging for ab initio methodologies and can be seen as the main source of deviation among the recent theoretical results as regards the position of the low-lying valence excited states of pyrrole. en
dc.description.private serrano@uv.es ; merchan@uv.es en

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