Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/8279
DC FieldValueLanguage
dc.contributorDepartment of Applied Biology and Chemical Technology-
dc.creatorLee, EPF-
dc.creatorMok, DKW-
dc.creatorDyke, JM-
dc.creatorChau, FT-
dc.date.accessioned2015-06-23T09:12:08Z-
dc.date.available2015-06-23T09:12:08Z-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/10397/8279-
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.titleAb initio calculations and spectral simulation of the Ã2A′→X̃2A″ emission of the HPCl radicalen_US
dc.typeJournal/Magazine Articleen_US
dc.identifier.spage348-
dc.identifier.epage355-
dc.identifier.volume340-
dc.identifier.issue42067-
dc.identifier.doi10.1016/S0009-2614(01)00357-8-
dcterms.abstractGeometry optimization and harmonic vibrational frequency calculations were carried out at the B3LYP, MP2 and QCISD levels on some low-lying electronic states of HPCl. Relative energies were calculated up to RCCSD(T)/cc-pV5Z(no h)//RCCSD(T)/cc-pVQZ(no g) level. Franck-Condon factors (FCFs) were computed to simulate the recently, first observed Ã2A′→X̃2A″ emission of the HPCl radical [Whitehead et al., Chem. Phys. Lett. 331 (2000) 483]. Ab initio results and spectral simulations from the present study confirm the assignment of the observed spectrum to the Ã2A′→X̃2A″ emission of the HPCl radical, but some of the previous assignments of the observed vibrational structure have been revised.-
dcterms.bibliographicCitationChemical physics letters, 2001, v. 340, no. 3-4, p. 348-355-
dcterms.isPartOfChemical physics letters-
dcterms.issued2001-
dc.identifier.scopus2-s2.0-0003169586-
dc.identifier.rosgroupidr03873-
dc.description.ros2000-2001 > Academic research: refereed > Publication in refereed journal-
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