File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Photodissociation of acetic acid in the gas phase: An ab initio study

TitlePhotodissociation of acetic acid in the gas phase: An ab initio study
Authors
Issue Date2002
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/joc
Citation
Journal Of Organic Chemistry, 2002, v. 67 n. 24, p. 8407-8415 How to Cite?
AbstractPhotodissociation of acetic acid in the gas phase was investigated using ab initio molecular orbital methods. The stationary structures on the ground-state potential energy surfaces were mainly optimized at the MP2 level of theory, while those on the excited-state surfaces were determined by complete active space SCF calculations with a correlation-consistent basis set of cc-pVDZ. The reaction pathways leading to different photoproducts are characterized on the basis of the computed potential energy surfaces and surface crossing points. The calculations reproduce the experimental results well and provide additional insight into the mechanism of the ultraviolet photodissociation of acetic acid and related compounds.
Persistent Identifierhttp://hdl.handle.net/10722/167773
ISSN
2015 Impact Factor: 4.785
2015 SCImago Journal Rankings: 2.095
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorFang, WHen_US
dc.contributor.authorLiu, RZen_US
dc.contributor.authorZheng, Xen_US
dc.contributor.authorPhillips, DLen_US
dc.date.accessioned2012-10-08T03:11:22Z-
dc.date.available2012-10-08T03:11:22Z-
dc.date.issued2002en_US
dc.identifier.citationJournal Of Organic Chemistry, 2002, v. 67 n. 24, p. 8407-8415en_US
dc.identifier.issn0022-3263en_US
dc.identifier.urihttp://hdl.handle.net/10722/167773-
dc.description.abstractPhotodissociation of acetic acid in the gas phase was investigated using ab initio molecular orbital methods. The stationary structures on the ground-state potential energy surfaces were mainly optimized at the MP2 level of theory, while those on the excited-state surfaces were determined by complete active space SCF calculations with a correlation-consistent basis set of cc-pVDZ. The reaction pathways leading to different photoproducts are characterized on the basis of the computed potential energy surfaces and surface crossing points. The calculations reproduce the experimental results well and provide additional insight into the mechanism of the ultraviolet photodissociation of acetic acid and related compounds.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jocen_US
dc.relation.ispartofJournal of Organic Chemistryen_US
dc.titlePhotodissociation of acetic acid in the gas phase: An ab initio studyen_US
dc.typeArticleen_US
dc.identifier.emailPhillips, DL:phillips@hku.hken_US
dc.identifier.authorityPhillips, DL=rp00770en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/jo020356oen_US
dc.identifier.pmid12444618-
dc.identifier.scopuseid_2-s2.0-0037195742en_US
dc.identifier.hkuros77122-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037195742&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume67en_US
dc.identifier.issue24en_US
dc.identifier.spage8407en_US
dc.identifier.epage8415en_US
dc.identifier.isiWOS:000179509400014-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridFang, WH=7202236871en_US
dc.identifier.scopusauthoridLiu, RZ=7404552755en_US
dc.identifier.scopusauthoridZheng, X=7404090253en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats