FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2070296531> ?p ?o ?g. }

• W2070296531 abstract "For the twelve title species, the bond order according to Mayer's definition, the Mulliken overlap population and the force constants are determined using the minimal STO-3G, split-valence 3-21G and 6-31G* (5d) basis sets. In general all these properties increase with increasing formal charge for each diatomic species. In contrast, the internuclear distances decrease with increasing formal charge. These findings indicate that the outer electrons in the three neutral diatomic species reside in antibonding orbitals; removing them results in triple bonds in the dications which are all predicted to be stable in their ground states in spite of the electrostatic repulsion. The best predictions for the unknown internuclear distances in the ionic ground states are: re(O22+) = 1.046; re(SO1+) = 1.411; re(SO2+) = 1.359; re (S21+) = 1.800 and re(S22+) =1.732 A. For acetylene, the behaviour on removal of the electrons is opposite to that observed for the diatomics: the bond order, overlap population and force constants all decrease with increasing formal charge. Both the acetylenic cation and dication are predicted to be stable, linear species in their electronic ground states with re(CC) = 1.247 and re(CH) = 1.076 A for the monocation and re(CC) = 1.326 and re(CH) = 1.116 A for the triplet dication. Using the SCF optimized structures, the total energies for the species were computed at the CISD and CISD-Q levels. These lead to predicted second ionization potentials of about 24.1, 19.1, 16.6 and 19.9 eV for O2, SO, S2 and C2H2, respectively." @default.
• W2070296531 created "2016-06-24" @default.
• W2070296531 creator A5001587871 @default.
• W2070296531 creator A5052274774 @default.
• W2070296531 creator A5069926094 @default.
• W2070296531 date "1989-01-01" @default.
• W2070296531 modified "2023-09-23" @default.
• W2070296531 title "Ab initio study of neutral O2, SO, S2, C2H2 and their mono- and dications" @default.
• W2070296531 cites W1500909060 @default.
• W2070296531 cites W1510223905 @default.
• W2070296531 cites W1544373541 @default.
• W2070296531 cites W1965072120 @default.
• W2070296531 cites W1965481275 @default.
• W2070296531 cites W1967792669 @default.
• W2070296531 cites W1975991302 @default.
• W2070296531 cites W1981495496 @default.
• W2070296531 cites W1982651284 @default.
• W2070296531 cites W1983764717 @default.
• W2070296531 cites W1985520549 @default.
• W2070296531 cites W1988977205 @default.
• W2070296531 cites W1989020966 @default.
• W2070296531 cites W1994616354 @default.
• W2070296531 cites W1997582472 @default.
• W2070296531 cites W1997675675 @default.
• W2070296531 cites W1999095766 @default.
• W2070296531 cites W2000872531 @default.
• W2070296531 cites W2001962523 @default.
• W2070296531 cites W2003729578 @default.
• W2070296531 cites W2005831526 @default.
• W2070296531 cites W2006129566 @default.
• W2070296531 cites W2006787354 @default.
• W2070296531 cites W2009800377 @default.
• W2070296531 cites W2010496927 @default.
• W2070296531 cites W2011752860 @default.
• W2070296531 cites W2014523540 @default.
• W2070296531 cites W2019611853 @default.
• W2070296531 cites W2024152767 @default.
• W2070296531 cites W2027939950 @default.
• W2070296531 cites W2035397497 @default.
• W2070296531 cites W2039915931 @default.
• W2070296531 cites W2041285248 @default.
• W2070296531 cites W2043480701 @default.
• W2070296531 cites W2046412723 @default.
• W2070296531 cites W2051264791 @default.
• W2070296531 cites W2055797479 @default.
• W2070296531 cites W2058105906 @default.
• W2070296531 cites W2058478730 @default.
• W2070296531 cites W2058504095 @default.
• W2070296531 cites W2062475677 @default.
• W2070296531 cites W2067282873 @default.
• W2070296531 cites W2068901159 @default.
• W2070296531 cites W2076011325 @default.
• W2070296531 cites W2079473982 @default.
• W2070296531 cites W2080093155 @default.
• W2070296531 cites W2083787916 @default.
• W2070296531 cites W2083917383 @default.
• W2070296531 cites W2087362150 @default.
• W2070296531 cites W2094642658 @default.
• W2070296531 cites W2313561045 @default.
• W2070296531 cites W3005020879 @default.
• W2070296531 doi "https://doi.org/10.1016/0166-1280(89)80027-2" @default.
• W2070296531 hasPublicationYear "1989" @default.
• W2070296531 type Work @default.
• W2070296531 sameAs 2070296531 @default.
• W2070296531 citedByCount "27" @default.
• W2070296531 countsByYear W20702965312012 @default.
• W2070296531 countsByYear W20702965312014 @default.
• W2070296531 countsByYear W20702965312020 @default.
• W2070296531 crossrefType "journal-article" @default.
• W2070296531 hasAuthorship W2070296531A5001587871 @default.
• W2070296531 hasAuthorship W2070296531A5052274774 @default.
• W2070296531 hasAuthorship W2070296531A5069926094 @default.
• W2070296531 hasConcept C111806078 @default.
• W2070296531 hasConcept C115624301 @default.
• W2070296531 hasConcept C121332964 @default.
• W2070296531 hasConcept C124600460 @default.
• W2070296531 hasConcept C144024400 @default.
• W2070296531 hasConcept C145148216 @default.
• W2070296531 hasConcept C147120987 @default.
• W2070296531 hasConcept C147192597 @default.
• W2070296531 hasConcept C147597530 @default.
• W2070296531 hasConcept C149923435 @default.
• W2070296531 hasConcept C152365726 @default.
• W2070296531 hasConcept C155860418 @default.
• W2070296531 hasConcept C168900304 @default.
• W2070296531 hasConcept C178790620 @default.
• W2070296531 hasConcept C183971685 @default.
• W2070296531 hasConcept C184779094 @default.
• W2070296531 hasConcept C185592680 @default.
• W2070296531 hasConcept C189394030 @default.
• W2070296531 hasConcept C198291218 @default.
• W2070296531 hasConcept C2182769 @default.
• W2070296531 hasConcept C2781442258 @default.
• W2070296531 hasConcept C2908647359 @default.
• W2070296531 hasConcept C32909587 @default.
• W2070296531 hasConcept C62520636 @default.
• W2070296531 hasConcept C66009135 @default.
• W2070296531 hasConcept C7214806 @default.
• W2070296531 hasConcept C8010536 @default.
• W2070296531 hasConcept C95269574 @default.

• next