On the application of conventional quantum chemistry methods of computation to states perturbed by the continuous spectrum

Nicolaides, CA

dc.contributor.author	Nicolaides, CA	en
dc.date.accessioned	2014-03-01T01:14:54Z
dc.date.available	2014-03-01T01:14:54Z
dc.date.issued	1999	en
dc.identifier.issn	0020-7608	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13271
dc.relation.uri	http://www.scopus.com/inward/record.url?eid=2-s2.0-0011398899&partnerID=40&md5=1df1c6ed0cf6c0972fd0a3e91fac390f	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Mathematics, Interdisciplinary Applications	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	ELECTRON-AFFINITIES	en
dc.subject.other	HE	en
dc.subject.other	SCATTERING	en
dc.subject.other	RESONANCE	en
dc.subject.other	WIDTHS	en
dc.subject.other	ATOMS	en
dc.subject.other	MG	en
dc.subject.other	CA	en
dc.title	On the application of conventional quantum chemistry methods of computation to states perturbed by the continuous spectrum	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	1999	en
heal.abstract	The suitability for calculating accurately electron affinities (positive or negative) of the QCISD(T), of the B3LYP density functional, and of similar methods is examined critically, using as examples the B-3P,1 D, and Be-2P states discussed recently by Bauschlicher [Int. J. Quantum Chem. 66, 285 (1998)]. It is pointed out that for negative ion states above the threshold the framework of their calculation must be based on theory which accounts correctly for the contribution of the open channels. © 1999 John Wiley & Sons, Inc.	en
heal.publisher	JOHN WILEY & SONS INC	en
heal.journalName	International Journal of Quantum Chemistry	en
dc.identifier.isi	ISI:000077572100010	en
dc.identifier.volume	71	en
dc.identifier.issue	2	en
dc.identifier.spage	209	en
dc.identifier.epage	213	en