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Theoretical absorption spectrum of the Ar–CO van der Waals complex

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Theoretical absorption spectrum of the Ar–CO van der Waals complex

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dc.contributor.author López Cacheiro, Javier
dc.contributor.author Fernández, Berta
dc.contributor.author Bondo Pedersen, Thomas
dc.contributor.author Koch, Henrik
dc.date.accessioned 2010-07-28T11:50:23Z
dc.date.available 2010-07-28T11:50:23Z
dc.date.issued 2003
dc.identifier.citation LÓPEZ CACHEIRO, Javier ; FERNÁNDEZ, Berta ; BONDO PEDERSEN, Thomas ; KOCH, Henrik. Theoretical absorption spectrum of the Ar–CO van der Waals complex. En: Journal of Chemical Physics, 2003, vol. 118, no. 21 en
dc.identifier.uri http://hdl.handle.net/10550/16703
dc.description.abstract The three-dimensional intermolecular electric dipole moment surface of Ar–CO is calculated at the coupled cluster singles and doubles level of theory with the aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions. Using the rovibrational energies and wave functions of our recent study [J. Chem. Phys. 117, 6562 (2002)], temperature-dependent spectral intensities are evaluated and compared to available experimental data. Based on the theoretical spectrum, alternative assignments of the experimentally observed lines in the fundamental band of CO around 2160 and 2166 cm−1 are suggested. en_US
dc.language.iso en en
dc.subject Argon ; Carbon Compounds ; Quasimolecules ; Molecular Moments ; Coupled Cluster Calculations ; Rotational-Vibrational States ; Spectral Line Intensity ; Spectra en
dc.title Theoretical absorption spectrum of the Ar–CO van der Waals complex en
dc.type journal article es_ES
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.1570812 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000118000021009596000001&idtype=cvips&prog=normal&doi=10.1063/1.1570812 en

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