Matches in SemOpenAlex for { <https://semopenalex.org/work/W2020484023> ?p ?o ?g. }
- W2020484023 endingPage "70" @default.
- W2020484023 startingPage "55" @default.
- W2020484023 abstract "A study of first and second derivatives of the canonical orbital energies for the closed-shell self-consistent-field (SCF) wavefunction has been extended to tetratomic molecular systems. The first derivatives of the orbital energies in terms of the Cartesian coordinate were determined analytically and the second derivatives via the finite difference method, while the first and second derivatives of the electronic, nuclear and total energies were obtained analytically. At the stationary points these energy derivatives were uniquely transformed from the Cartesian to the normal coordinate system. Using the four equilibrium and three transition state structures of the closed-shell C2H2, : CCH2, H2CO and trans-HCOH molecules as examples, it is demonstrated that the derivatives of the energies with respect to the normal coordinates provide useful chemical information concerning the molecular structures and reactivities. The orbital energy derivative method may be used as a powerful semi-quantitative model in understanding and interpreting various chemical phenomena." @default.
- W2020484023 created "2016-06-24" @default.
- W2020484023 creator A5003416787 @default.
- W2020484023 creator A5033413160 @default.
- W2020484023 creator A5033633287 @default.
- W2020484023 creator A5035945726 @default.
- W2020484023 creator A5052943714 @default.
- W2020484023 date "1994-02-01" @default.
- W2020484023 modified "2023-09-27" @default.
- W2020484023 title "Canonical orbital energy derivative studies of the C2H2 and H2CO ground state potential energy hypersurfaces" @default.
- W2020484023 cites W1964337872 @default.
- W2020484023 cites W1970216939 @default.
- W2020484023 cites W1980067132 @default.
- W2020484023 cites W1987592858 @default.
- W2020484023 cites W1990315338 @default.
- W2020484023 cites W1997024954 @default.
- W2020484023 cites W2003735652 @default.
- W2020484023 cites W2005978525 @default.
- W2020484023 cites W2006134762 @default.
- W2020484023 cites W2011067981 @default.
- W2020484023 cites W2011079470 @default.
- W2020484023 cites W2011971778 @default.
- W2020484023 cites W2023606366 @default.
- W2020484023 cites W2024843945 @default.
- W2020484023 cites W2028259383 @default.
- W2020484023 cites W2028996134 @default.
- W2020484023 cites W2054575062 @default.
- W2020484023 cites W2057356693 @default.
- W2020484023 cites W2062340785 @default.
- W2020484023 cites W2065946838 @default.
- W2020484023 cites W2094014451 @default.
- W2020484023 cites W2115878464 @default.
- W2020484023 cites W2883197357 @default.
- W2020484023 cites W2950382532 @default.
- W2020484023 cites W2951390134 @default.
- W2020484023 cites W4230151690 @default.
- W2020484023 doi "https://doi.org/10.1016/0301-0104(93)e0389-d" @default.
- W2020484023 hasPublicationYear "1994" @default.
- W2020484023 type Work @default.
- W2020484023 sameAs 2020484023 @default.
- W2020484023 citedByCount "12" @default.
- W2020484023 countsByYear W20204840232016 @default.
- W2020484023 countsByYear W20204840232017 @default.
- W2020484023 countsByYear W20204840232018 @default.
- W2020484023 countsByYear W20204840232019 @default.
- W2020484023 countsByYear W20204840232020 @default.
- W2020484023 countsByYear W20204840232022 @default.
- W2020484023 countsByYear W20204840232023 @default.
- W2020484023 crossrefType "journal-article" @default.
- W2020484023 hasAuthorship W2020484023A5003416787 @default.
- W2020484023 hasAuthorship W2020484023A5033413160 @default.
- W2020484023 hasAuthorship W2020484023A5033633287 @default.
- W2020484023 hasAuthorship W2020484023A5035945726 @default.
- W2020484023 hasAuthorship W2020484023A5052943714 @default.
- W2020484023 hasConcept C113603373 @default.
- W2020484023 hasConcept C121332964 @default.
- W2020484023 hasConcept C134306372 @default.
- W2020484023 hasConcept C139358910 @default.
- W2020484023 hasConcept C147597530 @default.
- W2020484023 hasConcept C16038011 @default.
- W2020484023 hasConcept C178790620 @default.
- W2020484023 hasConcept C184779094 @default.
- W2020484023 hasConcept C185592680 @default.
- W2020484023 hasConcept C2524010 @default.
- W2020484023 hasConcept C32909587 @default.
- W2020484023 hasConcept C33257320 @default.
- W2020484023 hasConcept C33923547 @default.
- W2020484023 hasConcept C37649677 @default.
- W2020484023 hasConcept C69523127 @default.
- W2020484023 hasConcept C80551277 @default.
- W2020484023 hasConcept C84551667 @default.
- W2020484023 hasConceptScore W2020484023C113603373 @default.
- W2020484023 hasConceptScore W2020484023C121332964 @default.
- W2020484023 hasConceptScore W2020484023C134306372 @default.
- W2020484023 hasConceptScore W2020484023C139358910 @default.
- W2020484023 hasConceptScore W2020484023C147597530 @default.
- W2020484023 hasConceptScore W2020484023C16038011 @default.
- W2020484023 hasConceptScore W2020484023C178790620 @default.
- W2020484023 hasConceptScore W2020484023C184779094 @default.
- W2020484023 hasConceptScore W2020484023C185592680 @default.
- W2020484023 hasConceptScore W2020484023C2524010 @default.
- W2020484023 hasConceptScore W2020484023C32909587 @default.
- W2020484023 hasConceptScore W2020484023C33257320 @default.
- W2020484023 hasConceptScore W2020484023C33923547 @default.
- W2020484023 hasConceptScore W2020484023C37649677 @default.
- W2020484023 hasConceptScore W2020484023C69523127 @default.
- W2020484023 hasConceptScore W2020484023C80551277 @default.
- W2020484023 hasConceptScore W2020484023C84551667 @default.
- W2020484023 hasIssue "1" @default.
- W2020484023 hasLocation W20204840231 @default.
- W2020484023 hasOpenAccess W2020484023 @default.
- W2020484023 hasPrimaryLocation W20204840231 @default.
- W2020484023 hasRelatedWork W1972132825 @default.
- W2020484023 hasRelatedWork W1988260109 @default.
- W2020484023 hasRelatedWork W2020484023 @default.
- W2020484023 hasRelatedWork W2038968780 @default.
- W2020484023 hasRelatedWork W2065946838 @default.
- W2020484023 hasRelatedWork W2087161757 @default.