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Article: Femtosecond photodissociation dynamics of 1,1,1-trifluoro-2-iodoethane in the Franck-Condon region

TitleFemtosecond photodissociation dynamics of 1,1,1-trifluoro-2-iodoethane in the Franck-Condon region
Authors
Issue Date1997
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/00268976.asp
Citation
Molecular Physics, 1997, v. 90 n. 1, p. 127-139 How to Cite?
AbstractWe report resonance Raman spectra of 1,1,1-trifluoro-2-iodoethane in cyclohexane taken with excitation wavelengths within the A-band absorption. The experimental A-band resonance Raman intensities and absorption spectrum were simulated using time-dependent wavepacket calculations and a simple model. The results of the time-dependent wavepacket calculations were used in conjunction with the normal mode descriptions found from normal coordinate calculations to obtain the short-time photodissociation dynamics (at 15 fs) of 1,1,1,-trifluoro-2-iodoethane. The short-time photodissociation dynamics of 1,1,1-trifluoro-2-iodoethane has a large amount of multidimensional character and is qualitatively consistent with an impulsive 'semi-rigid' radical model of the photodissociation dynamics that shows the CF 3CH 2 radical going towards a more planar geometry about the CH 2 carbon atom as the C-I bond is being broken. Our resonance Raman intensity analysis indicates that in the beginning stages of the photodissociation in the Franck-Condon region the C-C bond becomes longer, the CCI angle becomes smaller, the HCH and CCH angles become larger, two of the FCC angles (out of the CCI plane) become larger while the third FCC angle (in the CCI plane) becomes smaller, and there is some motion in the FCF angles and C-F bond lengths that is either positive or negative in sign depending on the sign combination of the normal mode displacements. We also compare the photodissociation dynamics of 1,1,1-trifluoro-2-iodoethane with that of iodoethane.
Persistent Identifierhttp://hdl.handle.net/10722/70354
ISSN
2015 Impact Factor: 1.837
2015 SCImago Journal Rankings: 0.781
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorKwok, WMen_HK
dc.contributor.authorNg, PKen_HK
dc.contributor.authorHe, GZen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:22:05Z-
dc.date.available2010-09-06T06:22:05Z-
dc.date.issued1997en_HK
dc.identifier.citationMolecular Physics, 1997, v. 90 n. 1, p. 127-139en_HK
dc.identifier.issn0026-8976en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70354-
dc.description.abstractWe report resonance Raman spectra of 1,1,1-trifluoro-2-iodoethane in cyclohexane taken with excitation wavelengths within the A-band absorption. The experimental A-band resonance Raman intensities and absorption spectrum were simulated using time-dependent wavepacket calculations and a simple model. The results of the time-dependent wavepacket calculations were used in conjunction with the normal mode descriptions found from normal coordinate calculations to obtain the short-time photodissociation dynamics (at 15 fs) of 1,1,1,-trifluoro-2-iodoethane. The short-time photodissociation dynamics of 1,1,1-trifluoro-2-iodoethane has a large amount of multidimensional character and is qualitatively consistent with an impulsive 'semi-rigid' radical model of the photodissociation dynamics that shows the CF 3CH 2 radical going towards a more planar geometry about the CH 2 carbon atom as the C-I bond is being broken. Our resonance Raman intensity analysis indicates that in the beginning stages of the photodissociation in the Franck-Condon region the C-C bond becomes longer, the CCI angle becomes smaller, the HCH and CCH angles become larger, two of the FCC angles (out of the CCI plane) become larger while the third FCC angle (in the CCI plane) becomes smaller, and there is some motion in the FCF angles and C-F bond lengths that is either positive or negative in sign depending on the sign combination of the normal mode displacements. We also compare the photodissociation dynamics of 1,1,1-trifluoro-2-iodoethane with that of iodoethane.en_HK
dc.languageengen_HK
dc.publisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/00268976.aspen_HK
dc.relation.ispartofMolecular Physicsen_HK
dc.titleFemtosecond photodissociation dynamics of 1,1,1-trifluoro-2-iodoethane in the Franck-Condon regionen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0026-8976&volume=90&issue=1&spage=127&epage=139&date=1997&atitle=Femtosecond+photodissociation+dynamics+of+1,1,1-trifluoro-2-iodoethane+in+the+Franck-Condon+regionen_HK
dc.identifier.emailPhillips, DL:phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1080/002689797172949-
dc.identifier.scopuseid_2-s2.0-0041115186en_HK
dc.identifier.hkuros24372en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0041115186&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume90en_HK
dc.identifier.issue1en_HK
dc.identifier.spage127en_HK
dc.identifier.epage139en_HK
dc.identifier.isiWOS:A1997WF61700015-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridKwok, WM=7103129332en_HK
dc.identifier.scopusauthoridNg, PK=7201377071en_HK
dc.identifier.scopusauthoridHe, GZ=7401955296en_HK
dc.identifier.scopusauthoridPhillips, DL=7404519365en_HK

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