FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078187889> ?p ?o ?g. }

• W2078187889 endingPage "43" @default.
• W2078187889 startingPage "35" @default.
• W2078187889 abstract "A method is proposed for computing compact ab initio valence bond wave functions suitable for diabatic states, or adiabatic states in case the interpretation of the wave function in terms of Lewis structures is needed. The method aims at combining the properties of interpretability and compactness of the classical valence bond method with a reasonable accuracy of the energetics. All Lewis structures relevant to the electronic system are generated, each of them being described by a single valence bond configuration state function. A balanced description of the different Lewis structures is ensured by allowing each configuration to have its specific set of orbitals during the optimization process. The method is applied to the F2 and FH molecules and to the F2−, (NH3)+2 and Cl2− radicals to test its ability to reproduce equilibrium bond lengths and bonding energies for two-electron and odd-electrons bonds. Satisfactory results are obtained in all cases, despite the simplicity of the wave function which is composed of only two or three configurations. The dynamic electron correlation is shown to closely correspond to the instantaneous adaptation of the orbitals to the charge fluctuation that occurs in the two-electron bond, and more importantly in odd-electron bonds." @default.
• W2078187889 created "2016-06-24" @default.
• W2078187889 creator A5025010260 @default.
• W2078187889 date "1997-06-01" @default.
• W2078187889 modified "2023-10-10" @default.
• W2078187889 title "Reconciling simplicity and accuracy: compact valence bond wave functions with breathing orbitals" @default.
• W2078187889 cites W1965317623 @default.
• W2078187889 cites W1969087239 @default.
• W2078187889 cites W1969158619 @default.
• W2078187889 cites W1970403994 @default.
• W2078187889 cites W1972467943 @default.
• W2078187889 cites W1974142076 @default.
• W2078187889 cites W1982809324 @default.
• W2078187889 cites W1985747340 @default.
• W2078187889 cites W1989095499 @default.
• W2078187889 cites W1994121747 @default.
• W2078187889 cites W2011910654 @default.
• W2078187889 cites W2023206524 @default.
• W2078187889 cites W2031850965 @default.
• W2078187889 cites W2038018535 @default.
• W2078187889 cites W2039905794 @default.
• W2078187889 cites W2044490585 @default.
• W2078187889 cites W2047773333 @default.
• W2078187889 cites W2053696949 @default.
• W2078187889 cites W2061678210 @default.
• W2078187889 cites W2068128826 @default.
• W2078187889 cites W2069249802 @default.
• W2078187889 cites W2074065589 @default.
• W2078187889 cites W2080701557 @default.
• W2078187889 cites W2087707420 @default.
• W2078187889 cites W2091987798 @default.
• W2078187889 cites W2092123971 @default.
• W2078187889 cites W2172360054 @default.
• W2078187889 cites W2951829455 @default.
• W2078187889 cites W964089140 @default.
• W2078187889 cites W2065234840 @default.
• W2078187889 doi "https://doi.org/10.1016/s0166-1280(96)04976-7" @default.
• W2078187889 hasPublicationYear "1997" @default.
• W2078187889 type Work @default.
• W2078187889 sameAs 2078187889 @default.
• W2078187889 citedByCount "24" @default.
• W2078187889 countsByYear W20781878892012 @default.
• W2078187889 countsByYear W20781878892013 @default.
• W2078187889 countsByYear W20781878892014 @default.
• W2078187889 countsByYear W20781878892016 @default.
• W2078187889 countsByYear W20781878892022 @default.
• W2078187889 crossrefType "journal-article" @default.
• W2078187889 hasAuthorship W2078187889A5025010260 @default.
• W2078187889 hasConcept C105538167 @default.
• W2078187889 hasConcept C108797602 @default.
• W2078187889 hasConcept C109663097 @default.
• W2078187889 hasConcept C113603373 @default.
• W2078187889 hasConcept C115852967 @default.
• W2078187889 hasConcept C121332964 @default.
• W2078187889 hasConcept C124600460 @default.
• W2078187889 hasConcept C147120987 @default.
• W2078187889 hasConcept C147597530 @default.
• W2078187889 hasConcept C155860418 @default.
• W2078187889 hasConcept C156804444 @default.
• W2078187889 hasConcept C168900304 @default.
• W2078187889 hasConcept C178429038 @default.
• W2078187889 hasConcept C184779094 @default.
• W2078187889 hasConcept C185592680 @default.
• W2078187889 hasConcept C189394030 @default.
• W2078187889 hasConcept C196138700 @default.
• W2078187889 hasConcept C2781311116 @default.
• W2078187889 hasConcept C32909587 @default.
• W2078187889 hasConcept C38649801 @default.
• W2078187889 hasConcept C62520636 @default.
• W2078187889 hasConceptScore W2078187889C105538167 @default.
• W2078187889 hasConceptScore W2078187889C108797602 @default.
• W2078187889 hasConceptScore W2078187889C109663097 @default.
• W2078187889 hasConceptScore W2078187889C113603373 @default.
• W2078187889 hasConceptScore W2078187889C115852967 @default.
• W2078187889 hasConceptScore W2078187889C121332964 @default.
• W2078187889 hasConceptScore W2078187889C124600460 @default.
• W2078187889 hasConceptScore W2078187889C147120987 @default.
• W2078187889 hasConceptScore W2078187889C147597530 @default.
• W2078187889 hasConceptScore W2078187889C155860418 @default.
• W2078187889 hasConceptScore W2078187889C156804444 @default.
• W2078187889 hasConceptScore W2078187889C168900304 @default.
• W2078187889 hasConceptScore W2078187889C178429038 @default.
• W2078187889 hasConceptScore W2078187889C184779094 @default.
• W2078187889 hasConceptScore W2078187889C185592680 @default.
• W2078187889 hasConceptScore W2078187889C189394030 @default.
• W2078187889 hasConceptScore W2078187889C196138700 @default.
• W2078187889 hasConceptScore W2078187889C2781311116 @default.
• W2078187889 hasConceptScore W2078187889C32909587 @default.
• W2078187889 hasConceptScore W2078187889C38649801 @default.
• W2078187889 hasConceptScore W2078187889C62520636 @default.
• W2078187889 hasLocation W20781878891 @default.
• W2078187889 hasOpenAccess W2078187889 @default.
• W2078187889 hasPrimaryLocation W20781878891 @default.
• W2078187889 hasRelatedWork W1521098192 @default.
• W2078187889 hasRelatedWork W1998921277 @default.
• W2078187889 hasRelatedWork W2026491145 @default.
• W2078187889 hasRelatedWork W2032340740 @default.
• W2078187889 hasRelatedWork W2072283161 @default.

• next