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Article: Density functional theory study of alkali metal-noble metal diatomic molecules

TitleDensity functional theory study of alkali metal-noble metal diatomic molecules
Authors
KeywordsWave functions
Chemical bonds
Dissociation
Ground state
Molecular vibrations
Issue Date2002
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2002, v. 106 n. 47, p. 11637-11643 How to Cite?
AbstractMolecular properties, equilibrium bond lengths, dissociation energies, and vibrational frequencies of the ground state, of diatomic molecules formed from alkali metal (Li, Na, K) and noble transition metal (Cu, Ag, Au) have been calculated using density functional theory (DFT) with eight different density functionals. In addition, ab initio wave function based Hartree-Fock (HF) and coupled cluster singles doubles with triple excitations added perturbatively (CCSD(T)) methods are also included for comparisons. The pure density functionals PW91 and BP86 predict well the dissociation energies and harmonic vibrational frequencies but underestimate the bond lengths. CCSD(T) predicts the geometry well but underestimates the dissociation energies and vibrational frequencies. The hybrid HF/DFT B3P86 and B3LYP provide reasonable estimates for all the spectroscopic parameters. From the discrepancy between the computed and experimental bond length of KAg and the vibrational frequency of LiCu, we suggest a reanalysis or reexamination of the experimental spectrum of these two molecules. With only medium sized basis sets and small core relativistic effective core potentials, calculations using DFT functionals often give comparable or even superior results to ab initio wave function based methods in this mixed metal system.
Persistent Identifierhttp://hdl.handle.net/10722/70287
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorTong, GSMen_HK
dc.contributor.authorCheung, ASCen_HK
dc.date.accessioned2010-09-06T06:21:27Z-
dc.date.available2010-09-06T06:21:27Z-
dc.date.issued2002en_HK
dc.identifier.citationJournal Of Physical Chemistry A, 2002, v. 106 n. 47, p. 11637-11643en_HK
dc.identifier.issn1089-5639en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70287-
dc.description.abstractMolecular properties, equilibrium bond lengths, dissociation energies, and vibrational frequencies of the ground state, of diatomic molecules formed from alkali metal (Li, Na, K) and noble transition metal (Cu, Ag, Au) have been calculated using density functional theory (DFT) with eight different density functionals. In addition, ab initio wave function based Hartree-Fock (HF) and coupled cluster singles doubles with triple excitations added perturbatively (CCSD(T)) methods are also included for comparisons. The pure density functionals PW91 and BP86 predict well the dissociation energies and harmonic vibrational frequencies but underestimate the bond lengths. CCSD(T) predicts the geometry well but underestimates the dissociation energies and vibrational frequencies. The hybrid HF/DFT B3P86 and B3LYP provide reasonable estimates for all the spectroscopic parameters. From the discrepancy between the computed and experimental bond length of KAg and the vibrational frequency of LiCu, we suggest a reanalysis or reexamination of the experimental spectrum of these two molecules. With only medium sized basis sets and small core relativistic effective core potentials, calculations using DFT functionals often give comparable or even superior results to ab initio wave function based methods in this mixed metal system.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_HK
dc.relation.ispartofJournal of Physical Chemistry Aen_HK
dc.subjectWave functions-
dc.subjectChemical bonds-
dc.subjectDissociation-
dc.subjectGround state-
dc.subjectMolecular vibrations-
dc.titleDensity functional theory study of alkali metal-noble metal diatomic moleculesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1089-5639&volume=106&issue=47&spage=11637&epage=11643&date=2002&atitle=Density+functional+theory+study+of+alkali+metal-noble+metal+diatomic+moleculesen_HK
dc.identifier.emailTong, GSM:tongsm@hkucc.hku.hken_HK
dc.identifier.emailCheung, ASC:hrsccsc@hku.hken_HK
dc.identifier.authorityTong, GSM=rp00790en_HK
dc.identifier.authorityCheung, ASC=rp00676en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp026550wen_HK
dc.identifier.scopuseid_2-s2.0-0037191854en_HK
dc.identifier.hkuros76778en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037191854&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume106en_HK
dc.identifier.issue47en_HK
dc.identifier.spage11637en_HK
dc.identifier.epage11643en_HK
dc.identifier.isiWOS:000179543600027-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridTong, GSM=7102328656en_HK
dc.identifier.scopusauthoridCheung, ASC=7401806538en_HK

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