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Article: Interaction of alkali metal cations and short chain alcohols: Effect of core size on theoretical affinities

TitleInteraction of alkali metal cations and short chain alcohols: Effect of core size on theoretical affinities
Authors
Issue Date2000
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 2000, v. 322 n. 1-2, p. 65-72 How to Cite?
AbstractThe effect of core size on the calculated binding energies of alkali metal cations (Li+, Na+, K+) to methanol, ethanol, n-propanol, i-propanol, n-butanol, i-butanol, s-butanol, and t-butanol are evaluated using G2(MP2,SVP) protocol. The K+ affinities, reported for the first time, were found to be negative if a core size larger than that of neon (2s22p6) was used. Given this, we suggest that the 1s2, 2s22p6, and 3s23p6 electrons have to be included in the electron correlation treatment for Li+, Na+ and K+ containing species, respectively. With these core sizes, our G2(MP2,SVP) Li+ and Na+ affinities are in excellent agreement with values obtained from the newly developed G3 protocol. The nature of alkali metal cation-alcohol interaction is also discussed.
Persistent Identifierhttp://hdl.handle.net/10722/167373
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorMa, NLen_US
dc.contributor.authorSiu, FMen_US
dc.contributor.authorTsang, CWen_US
dc.date.accessioned2012-10-08T03:06:11Z-
dc.date.available2012-10-08T03:06:11Z-
dc.date.issued2000en_US
dc.identifier.citationChemical Physics Letters, 2000, v. 322 n. 1-2, p. 65-72en_US
dc.identifier.issn0009-2614en_US
dc.identifier.urihttp://hdl.handle.net/10722/167373-
dc.description.abstractThe effect of core size on the calculated binding energies of alkali metal cations (Li+, Na+, K+) to methanol, ethanol, n-propanol, i-propanol, n-butanol, i-butanol, s-butanol, and t-butanol are evaluated using G2(MP2,SVP) protocol. The K+ affinities, reported for the first time, were found to be negative if a core size larger than that of neon (2s22p6) was used. Given this, we suggest that the 1s2, 2s22p6, and 3s23p6 electrons have to be included in the electron correlation treatment for Li+, Na+ and K+ containing species, respectively. With these core sizes, our G2(MP2,SVP) Li+ and Na+ affinities are in excellent agreement with values obtained from the newly developed G3 protocol. The nature of alkali metal cation-alcohol interaction is also discussed.en_US
dc.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cpletten_US
dc.relation.ispartofChemical Physics Lettersen_US
dc.titleInteraction of alkali metal cations and short chain alcohols: Effect of core size on theoretical affinitiesen_US
dc.typeArticleen_US
dc.identifier.emailSiu, FM:fmsiu@hku.hken_US
dc.identifier.authoritySiu, FM=rp00776en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1016/S0009-2614(00)00364-X-
dc.identifier.scopuseid_2-s2.0-0003125762en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0003125762&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume322en_US
dc.identifier.issue1-2en_US
dc.identifier.spage65en_US
dc.identifier.epage72en_US
dc.identifier.isiWOS:000087059500011-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridMa, NL=7103357185en_US
dc.identifier.scopusauthoridSiu, FM=6701518489en_US
dc.identifier.scopusauthoridTsang, CW=7202935952en_US

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