Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000279842> ?p ?o ?g. }
Showing items 1 to 86 of
86
with 100 items per page.
- W2000279842 endingPage "1728" @default.
- W2000279842 startingPage "1721" @default.
- W2000279842 abstract "Equilibrium geometries have been optimized and harmonic vibrational frequencies obtained for neutral HOONO and its cation employing quadratic configuration interaction methods and correlation-consistent basis sets. The lowest energy structure of HOONO+ found is a planar conformer on the A'2 potential-energy surface with a cis–trans arrangement [τ(OONO)=0° and τ(HOON)=180°]. This is quite the opposite from neutral HOONO, which prefers a cis–cis arrangement because of hydrogen bonding. The adiabatic ionization potential for HOONO is predicted to be 260.0±1 kcal mol−1 (11.3 eV) at the complete basis set limit. A planar ion–molecule complex formed from HO2 and NO+ was located on the A2 surface. The binding energy of this complex relative to HO2 and NO+ is estimated to be 18.1±1 kcal mol−1 at the complete basis set limit. Excited states of the HOONO+ ion were also calculated with quasi-restricted Hartree–Fock and unrestricted Hartree–Fock coupled-cluster methods including connected triple excitations." @default.
- W2000279842 created "2016-06-24" @default.
- W2000279842 creator A5029553936 @default.
- W2000279842 creator A5079563473 @default.
- W2000279842 date "2003-01-08" @default.
- W2000279842 modified "2023-09-23" @default.
- W2000279842 title "Molecular structure, vibrational frequencies, energetics, and excited states of the HOONO+ ions" @default.
- W2000279842 cites W1966810095 @default.
- W2000279842 cites W1967563837 @default.
- W2000279842 cites W1982535810 @default.
- W2000279842 cites W2002238187 @default.
- W2000279842 cites W2012458244 @default.
- W2000279842 cites W2016729768 @default.
- W2000279842 cites W2021395127 @default.
- W2000279842 cites W2030367040 @default.
- W2000279842 cites W2031856796 @default.
- W2000279842 cites W2039664517 @default.
- W2000279842 cites W2043457903 @default.
- W2000279842 cites W2044507210 @default.
- W2000279842 cites W2058027999 @default.
- W2000279842 cites W2062306742 @default.
- W2000279842 cites W2069006374 @default.
- W2000279842 cites W2083331649 @default.
- W2000279842 cites W2083350371 @default.
- W2000279842 cites W2090776158 @default.
- W2000279842 cites W2092930273 @default.
- W2000279842 cites W2093616594 @default.
- W2000279842 cites W2096509468 @default.
- W2000279842 cites W2110623744 @default.
- W2000279842 doi "https://doi.org/10.1063/1.1531661" @default.
- W2000279842 hasPublicationYear "2003" @default.
- W2000279842 type Work @default.
- W2000279842 sameAs 2000279842 @default.
- W2000279842 citedByCount "1" @default.
- W2000279842 crossrefType "journal-article" @default.
- W2000279842 hasAuthorship W2000279842A5029553936 @default.
- W2000279842 hasAuthorship W2000279842A5079563473 @default.
- W2000279842 hasConcept C109663097 @default.
- W2000279842 hasConcept C121332964 @default.
- W2000279842 hasConcept C125277925 @default.
- W2000279842 hasConcept C145148216 @default.
- W2000279842 hasConcept C178790620 @default.
- W2000279842 hasConcept C181500209 @default.
- W2000279842 hasConcept C184779094 @default.
- W2000279842 hasConcept C185592680 @default.
- W2000279842 hasConcept C18705241 @default.
- W2000279842 hasConcept C2781442258 @default.
- W2000279842 hasConcept C32909587 @default.
- W2000279842 hasConcept C65956243 @default.
- W2000279842 hasConcept C84551667 @default.
- W2000279842 hasConcept C97355855 @default.
- W2000279842 hasConceptScore W2000279842C109663097 @default.
- W2000279842 hasConceptScore W2000279842C121332964 @default.
- W2000279842 hasConceptScore W2000279842C125277925 @default.
- W2000279842 hasConceptScore W2000279842C145148216 @default.
- W2000279842 hasConceptScore W2000279842C178790620 @default.
- W2000279842 hasConceptScore W2000279842C181500209 @default.
- W2000279842 hasConceptScore W2000279842C184779094 @default.
- W2000279842 hasConceptScore W2000279842C185592680 @default.
- W2000279842 hasConceptScore W2000279842C18705241 @default.
- W2000279842 hasConceptScore W2000279842C2781442258 @default.
- W2000279842 hasConceptScore W2000279842C32909587 @default.
- W2000279842 hasConceptScore W2000279842C65956243 @default.
- W2000279842 hasConceptScore W2000279842C84551667 @default.
- W2000279842 hasConceptScore W2000279842C97355855 @default.
- W2000279842 hasIssue "4" @default.
- W2000279842 hasLocation W20002798421 @default.
- W2000279842 hasOpenAccess W2000279842 @default.
- W2000279842 hasPrimaryLocation W20002798421 @default.
- W2000279842 hasRelatedWork W1988732889 @default.
- W2000279842 hasRelatedWork W1995076887 @default.
- W2000279842 hasRelatedWork W2014619921 @default.
- W2000279842 hasRelatedWork W2017293354 @default.
- W2000279842 hasRelatedWork W2070218266 @default.
- W2000279842 hasRelatedWork W2086903679 @default.
- W2000279842 hasRelatedWork W2460919527 @default.
- W2000279842 hasRelatedWork W2528142457 @default.
- W2000279842 hasRelatedWork W2951204539 @default.
- W2000279842 hasRelatedWork W4310963939 @default.
- W2000279842 hasVolume "118" @default.
- W2000279842 isParatext "false" @default.
- W2000279842 isRetracted "false" @default.
- W2000279842 magId "2000279842" @default.
- W2000279842 workType "article" @default.