FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000418845> ?p ?o ?g. }

• W2000418845 endingPage "3017" @default.
• W2000418845 startingPage "3006" @default.
• W2000418845 abstract "A study of first and second derivatives of the orbital, electronic, nuclear, and total energies for closed-shell self-consistent-field (SCF) wave functions has been applied to the ground state HBO–BOH and AlOH–HAlO potential energy hypersurfaces. At the stationary points, these energy derivative quantities are uniquely transformed from the Cartesian to the normal coordinate system. Using the four equilibrium and four transition state structures on the two potential energy hypersurfaces, it is demonstrated that the energy derivative method may be used as a powerful quantitative model in understanding and interpreting various chemical phenomena including structures and reactivities. Specifically, the inversion (bending through linear geometry) motions for the bent BOH and AlOH molecules are found to be electronically favorable processes. The isomerization reaction between the linear HBO and bent BOH is seen to be electronically unfavorable, whereas the corresponding reaction between the bent AlOH and linear HAlO is observed to be an electronically favorable process." @default.
• W2000418845 created "2016-06-24" @default.
• W2000418845 creator A5052943714 @default.
• W2000418845 creator A5060811976 @default.
• W2000418845 creator A5066185520 @default.
• W2000418845 creator A5083725956 @default.
• W2000418845 creator A5090704504 @default.
• W2000418845 date "1994-08-15" @default.
• W2000418845 modified "2023-09-23" @default.
• W2000418845 title "Comparative energy derivative analyses of the HBO–BOH and AlOH–HAlO potential energy hypersurfaces" @default.
• W2000418845 cites W1963688013 @default.
• W2000418845 cites W1969693783 @default.
• W2000418845 cites W1971755929 @default.
• W2000418845 cites W1975708211 @default.
• W2000418845 cites W1980067132 @default.
• W2000418845 cites W1987592858 @default.
• W2000418845 cites W2001044484 @default.
• W2000418845 cites W2009876195 @default.
• W2000418845 cites W2011067981 @default.
• W2000418845 cites W2011079470 @default.
• W2000418845 cites W2013768002 @default.
• W2000418845 cites W2016280381 @default.
• W2000418845 cites W2019491709 @default.
• W2000418845 cites W2020484023 @default.
• W2000418845 cites W2021650034 @default.
• W2000418845 cites W2024843945 @default.
• W2000418845 cites W2028996134 @default.
• W2000418845 cites W2029393555 @default.
• W2000418845 cites W2039443290 @default.
• W2000418845 cites W2054575062 @default.
• W2000418845 cites W2057356693 @default.
• W2000418845 cites W2062340785 @default.
• W2000418845 cites W2065946838 @default.
• W2000418845 cites W2094014451 @default.
• W2000418845 cites W2115878464 @default.
• W2000418845 cites W2154558448 @default.
• W2000418845 cites W2883197357 @default.
• W2000418845 cites W4230151690 @default.
• W2000418845 cites W4252598364 @default.
• W2000418845 doi "https://doi.org/10.1063/1.467614" @default.
• W2000418845 hasPublicationYear "1994" @default.
• W2000418845 type Work @default.
• W2000418845 sameAs 2000418845 @default.
• W2000418845 citedByCount "22" @default.
• W2000418845 countsByYear W20004188452019 @default.
• W2000418845 countsByYear W20004188452020 @default.
• W2000418845 countsByYear W20004188452022 @default.
• W2000418845 crossrefType "journal-article" @default.
• W2000418845 hasAuthorship W2000418845A5052943714 @default.
• W2000418845 hasAuthorship W2000418845A5060811976 @default.
• W2000418845 hasAuthorship W2000418845A5066185520 @default.
• W2000418845 hasAuthorship W2000418845A5083725956 @default.
• W2000418845 hasAuthorship W2000418845A5090704504 @default.
• W2000418845 hasConcept C106159729 @default.
• W2000418845 hasConcept C111771559 @default.
• W2000418845 hasConcept C121332964 @default.
• W2000418845 hasConcept C126661725 @default.
• W2000418845 hasConcept C134306372 @default.
• W2000418845 hasConcept C138211643 @default.
• W2000418845 hasConcept C147597530 @default.
• W2000418845 hasConcept C14961307 @default.
• W2000418845 hasConcept C161790260 @default.
• W2000418845 hasConcept C162324750 @default.
• W2000418845 hasConcept C178790620 @default.
• W2000418845 hasConcept C184665706 @default.
• W2000418845 hasConcept C184779094 @default.
• W2000418845 hasConcept C185592680 @default.
• W2000418845 hasConcept C33257320 @default.
• W2000418845 hasConcept C33923547 @default.
• W2000418845 hasConcept C62520636 @default.
• W2000418845 hasConcept C69523127 @default.
• W2000418845 hasConcept C84551667 @default.
• W2000418845 hasConcept C98444146 @default.
• W2000418845 hasConceptScore W2000418845C106159729 @default.
• W2000418845 hasConceptScore W2000418845C111771559 @default.
• W2000418845 hasConceptScore W2000418845C121332964 @default.
• W2000418845 hasConceptScore W2000418845C126661725 @default.
• W2000418845 hasConceptScore W2000418845C134306372 @default.
• W2000418845 hasConceptScore W2000418845C138211643 @default.
• W2000418845 hasConceptScore W2000418845C147597530 @default.
• W2000418845 hasConceptScore W2000418845C14961307 @default.
• W2000418845 hasConceptScore W2000418845C161790260 @default.
• W2000418845 hasConceptScore W2000418845C162324750 @default.
• W2000418845 hasConceptScore W2000418845C178790620 @default.
• W2000418845 hasConceptScore W2000418845C184665706 @default.
• W2000418845 hasConceptScore W2000418845C184779094 @default.
• W2000418845 hasConceptScore W2000418845C185592680 @default.
• W2000418845 hasConceptScore W2000418845C33257320 @default.
• W2000418845 hasConceptScore W2000418845C33923547 @default.
• W2000418845 hasConceptScore W2000418845C62520636 @default.
• W2000418845 hasConceptScore W2000418845C69523127 @default.
• W2000418845 hasConceptScore W2000418845C84551667 @default.
• W2000418845 hasConceptScore W2000418845C98444146 @default.
• W2000418845 hasIssue "4" @default.
• W2000418845 hasLocation W20004188451 @default.
• W2000418845 hasOpenAccess W2000418845 @default.
• W2000418845 hasPrimaryLocation W20004188451 @default.
• W2000418845 hasRelatedWork W2010540957 @default.

• next