FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994311892> ?p ?o ?g. }

• W1994311892 endingPage "228" @default.
• W1994311892 startingPage "203" @default.
• W1994311892 abstract "Abstract Structural parameters like bond length, bond angles, etc. and harmonic and anharmonic potential coefficients of molecules with internal rotation, inversion or puckering modes are generally assumed to vary with the large amplitude internal coordinates in a concerted manner (relaxation). Taking the coordinate vectors of the nuclear configuration of semirigid molecules with relaxation (SRMRs) as functions of relaxing structural parameters and finite amplitude internal coordinate, the isometric group of SRMRs is discussed and the irreducible representations of the latter are shown to classify into engendered and nonengendered ones. On this basis a concept of equivalent sets of nuclei SRMRs is introduced and an analytical expression is derived which defines the most general functional form of relaxation increments of all common types of structural parameters compatible with isometric symmetry. This formula is shown to be a close analog of an analytical expression defining the transformations induced by the isometric group of infinitesimal internal coordinates associated with typical structural parameters. Furthermore analogous formulae are given for the most general form of the relaxation of harmonic potential coefficients as a function of finite internal coordinates. The general relations are illustrated by ab initio calculations for 1,2-difluoroethane at the MP4/DZP//HF/4-31G* level for twelve values of the dihedral angle including complete structure optimization. The potential to internal rotation is found to be in essential agreement with experimentally derived data. For a complete set of ab initio structural parameters the associated relaxation increments are represented as Fourier series, which are shown to confirm the form predicted by the general formula and the isometric group of 1,2-difluoroethane. Depending on type of the structural parameters (bond length, bond angles, etc.), the associated relaxation increments appear to follow some simple rules. Similarly a complete set of harmonic potential coefficients derived from the ab initio calculations will be analyzed in terms of Fourier series and shown to conform to the symmetry requirements of the symmetry group. Relaxation of potential coefficients is found to amount to up to ≈5% for some types of diagonal and nondiagonal terms and to reflect certain “topological” rules similar to regularities of harmonic potential constants of quasi-rigid molecules found in empirical determinations of valence force fields." @default.
• W1994311892 created "2016-06-24" @default.
• W1994311892 creator A5004104096 @default.
• W1994311892 creator A5028281132 @default.
• W1994311892 date "1989-07-01" @default.
• W1994311892 modified "2023-10-14" @default.
• W1994311892 title "Relaxation of structural parameters and potential coefficients of nonrigid molecules. General symmetry properties and application to ab initio study of 1,2-difluoroethane" @default.
• W1994311892 cites W1660998565 @default.
• W1994311892 cites W1963923742 @default.
• W1994311892 cites W1969427793 @default.
• W1994311892 cites W1971586330 @default.
• W1994311892 cites W1976724475 @default.
• W1994311892 cites W1981888624 @default.
• W1994311892 cites W1985725295 @default.
• W1994311892 cites W1988142072 @default.
• W1994311892 cites W1997471589 @default.
• W1994311892 cites W2004489179 @default.
• W1994311892 cites W2011041674 @default.
• W1994311892 cites W2018818818 @default.
• W1994311892 cites W2026969468 @default.
• W1994311892 cites W2030235821 @default.
• W1994311892 cites W2030906968 @default.
• W1994311892 cites W2031354963 @default.
• W1994311892 cites W2032199319 @default.
• W1994311892 cites W2046002177 @default.
• W1994311892 cites W2046445412 @default.
• W1994311892 cites W2047642002 @default.
• W1994311892 cites W2062340785 @default.
• W1994311892 cites W2069106840 @default.
• W1994311892 cites W2083314561 @default.
• W1994311892 cites W2084534775 @default.
• W1994311892 cites W2087514075 @default.
• W1994311892 cites W2091504962 @default.
• W1994311892 cites W2094642658 @default.
• W1994311892 cites W2121145116 @default.
• W1994311892 cites W2952529642 @default.
• W1994311892 doi "https://doi.org/10.1016/0301-0104(89)87157-5" @default.
• W1994311892 hasPublicationYear "1989" @default.
• W1994311892 type Work @default.
• W1994311892 sameAs 1994311892 @default.
• W1994311892 citedByCount "5" @default.
• W1994311892 crossrefType "journal-article" @default.
• W1994311892 hasAuthorship W1994311892A5004104096 @default.
• W1994311892 hasAuthorship W1994311892A5028281132 @default.
• W1994311892 hasConcept C147597530 @default.
• W1994311892 hasConcept C15744967 @default.
• W1994311892 hasConcept C178790620 @default.
• W1994311892 hasConcept C183971685 @default.
• W1994311892 hasConcept C185592680 @default.
• W1994311892 hasConcept C2524010 @default.
• W1994311892 hasConcept C2776029896 @default.
• W1994311892 hasConcept C2779886137 @default.
• W1994311892 hasConcept C2781442258 @default.
• W1994311892 hasConcept C32909587 @default.
• W1994311892 hasConcept C33923547 @default.
• W1994311892 hasConcept C41999313 @default.
• W1994311892 hasConcept C77805123 @default.
• W1994311892 hasConceptScore W1994311892C147597530 @default.
• W1994311892 hasConceptScore W1994311892C15744967 @default.
• W1994311892 hasConceptScore W1994311892C178790620 @default.
• W1994311892 hasConceptScore W1994311892C183971685 @default.
• W1994311892 hasConceptScore W1994311892C185592680 @default.
• W1994311892 hasConceptScore W1994311892C2524010 @default.
• W1994311892 hasConceptScore W1994311892C2776029896 @default.
• W1994311892 hasConceptScore W1994311892C2779886137 @default.
• W1994311892 hasConceptScore W1994311892C2781442258 @default.
• W1994311892 hasConceptScore W1994311892C32909587 @default.
• W1994311892 hasConceptScore W1994311892C33923547 @default.
• W1994311892 hasConceptScore W1994311892C41999313 @default.
• W1994311892 hasConceptScore W1994311892C77805123 @default.
• W1994311892 hasIssue "2-3" @default.
• W1994311892 hasLocation W19943118921 @default.
• W1994311892 hasOpenAccess W1994311892 @default.
• W1994311892 hasPrimaryLocation W19943118921 @default.
• W1994311892 hasRelatedWork W1983004639 @default.
• W1994311892 hasRelatedWork W1993423011 @default.
• W1994311892 hasRelatedWork W2025665171 @default.
• W1994311892 hasRelatedWork W2033034526 @default.
• W1994311892 hasRelatedWork W2046944648 @default.
• W1994311892 hasRelatedWork W2068285919 @default.
• W1994311892 hasRelatedWork W2079252523 @default.
• W1994311892 hasRelatedWork W2141695784 @default.
• W1994311892 hasRelatedWork W3005044511 @default.
• W1994311892 hasRelatedWork W4242772925 @default.
• W1994311892 hasVolume "134" @default.
• W1994311892 isParatext "false" @default.
• W1994311892 isRetracted "false" @default.
• W1994311892 magId "1994311892" @default.
• W1994311892 workType "article" @default.