FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2048121646> ?p ?o ?g. }

• W2048121646 endingPage "11643" @default.
• W2048121646 startingPage "11637" @default.
• W2048121646 abstract "Molecular 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." @default.
• W2048121646 created "2016-06-24" @default.
• W2048121646 creator A5018571103 @default.
• W2048121646 creator A5086159719 @default.
• W2048121646 date "2002-11-01" @default.
• W2048121646 modified "2023-10-11" @default.
• W2048121646 title "Density Functional Theory Study of Alkali Metal−Noble Metal Diatomic Molecules" @default.
• W2048121646 cites W1982356449 @default.
• W2048121646 cites W1992304626 @default.
• W2048121646 cites W1998274399 @default.
• W2048121646 cites W1999271862 @default.
• W2048121646 cites W1999271976 @default.
• W2048121646 cites W2000723365 @default.
• W2048121646 cites W2023271753 @default.
• W2048121646 cites W2030687437 @default.
• W2048121646 cites W2033743241 @default.
• W2048121646 cites W2039804704 @default.
• W2048121646 cites W2044867069 @default.
• W2048121646 cites W2046002177 @default.
• W2048121646 cites W2049354305 @default.
• W2048121646 cites W2058176606 @default.
• W2048121646 cites W2060373542 @default.
• W2048121646 cites W2066949797 @default.
• W2048121646 cites W2068223340 @default.
• W2048121646 cites W2082415892 @default.
• W2048121646 cites W2086957099 @default.
• W2048121646 cites W2143981217 @default.
• W2048121646 cites W2148284063 @default.
• W2048121646 cites W2998323612 @default.
• W2048121646 cites W4252729436 @default.
• W2048121646 doi "https://doi.org/10.1021/jp026550w" @default.
• W2048121646 hasPublicationYear "2002" @default.
• W2048121646 type Work @default.
• W2048121646 sameAs 2048121646 @default.
• W2048121646 citedByCount "29" @default.
• W2048121646 countsByYear W20481216462012 @default.
• W2048121646 countsByYear W20481216462013 @default.
• W2048121646 countsByYear W20481216462015 @default.
• W2048121646 countsByYear W20481216462016 @default.
• W2048121646 countsByYear W20481216462017 @default.
• W2048121646 countsByYear W20481216462021 @default.
• W2048121646 countsByYear W20481216462022 @default.
• W2048121646 crossrefType "journal-article" @default.
• W2048121646 hasAuthorship W2048121646A5018571103 @default.
• W2048121646 hasAuthorship W2048121646A5086159719 @default.
• W2048121646 hasConcept C102931765 @default.
• W2048121646 hasConcept C111806078 @default.
• W2048121646 hasConcept C113603373 @default.
• W2048121646 hasConcept C121332964 @default.
• W2048121646 hasConcept C147597530 @default.
• W2048121646 hasConcept C147789679 @default.
• W2048121646 hasConcept C152365726 @default.
• W2048121646 hasConcept C155860418 @default.
• W2048121646 hasConcept C178790620 @default.
• W2048121646 hasConcept C184779094 @default.
• W2048121646 hasConcept C185592680 @default.
• W2048121646 hasConcept C19637589 @default.
• W2048121646 hasConcept C198091228 @default.
• W2048121646 hasConcept C2781442258 @default.
• W2048121646 hasConcept C32909587 @default.
• W2048121646 hasConcept C41999313 @default.
• W2048121646 hasConcept C62396407 @default.
• W2048121646 hasConcept C69523127 @default.
• W2048121646 hasConceptScore W2048121646C102931765 @default.
• W2048121646 hasConceptScore W2048121646C111806078 @default.
• W2048121646 hasConceptScore W2048121646C113603373 @default.
• W2048121646 hasConceptScore W2048121646C121332964 @default.
• W2048121646 hasConceptScore W2048121646C147597530 @default.
• W2048121646 hasConceptScore W2048121646C147789679 @default.
• W2048121646 hasConceptScore W2048121646C152365726 @default.
• W2048121646 hasConceptScore W2048121646C155860418 @default.
• W2048121646 hasConceptScore W2048121646C178790620 @default.
• W2048121646 hasConceptScore W2048121646C184779094 @default.
• W2048121646 hasConceptScore W2048121646C185592680 @default.
• W2048121646 hasConceptScore W2048121646C19637589 @default.
• W2048121646 hasConceptScore W2048121646C198091228 @default.
• W2048121646 hasConceptScore W2048121646C2781442258 @default.
• W2048121646 hasConceptScore W2048121646C32909587 @default.
• W2048121646 hasConceptScore W2048121646C41999313 @default.
• W2048121646 hasConceptScore W2048121646C62396407 @default.
• W2048121646 hasConceptScore W2048121646C69523127 @default.
• W2048121646 hasIssue "47" @default.
• W2048121646 hasLocation W20481216461 @default.
• W2048121646 hasOpenAccess W2048121646 @default.
• W2048121646 hasPrimaryLocation W20481216461 @default.
• W2048121646 hasRelatedWork W167345655 @default.
• W2048121646 hasRelatedWork W2010759622 @default.
• W2048121646 hasRelatedWork W2053194337 @default.
• W2048121646 hasRelatedWork W2055917289 @default.
• W2048121646 hasRelatedWork W2074487368 @default.
• W2048121646 hasRelatedWork W2164669794 @default.
• W2048121646 hasRelatedWork W2350609969 @default.
• W2048121646 hasRelatedWork W2357434182 @default.
• W2048121646 hasRelatedWork W2786442536 @default.
• W2048121646 hasRelatedWork W2005089358 @default.
• W2048121646 hasVolume "106" @default.
• W2048121646 isParatext "false" @default.
• W2048121646 isRetracted "false" @default.

• next