Matches in SemOpenAlex for { <https://semopenalex.org/work/W2019365433> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W2019365433 endingPage "340" @default.
- W2019365433 startingPage "329" @default.
- W2019365433 abstract "Stable conformations of the ions (Li+, Na+, Be2+ and Mg2+) and two CO (or N2) molecules were surveyed using the Hartree—Fock (HF) MO method with the 3-21G basis set. Relative stability among the conformations was computed by the HF MO and the third-order Møller—Plesset perturbation (MP3) methods with the 6-31G* basis set. An asymmetrical structure (OCXCO), which was predicted to be most stable in the H+(CO)2 cluster, does not result in a potential minimum and changes to a symmetrical D∞h conformation. At the highest level of theory in this work (MP3/6-31G*) conformation a (OCXCO), in which both carbon atoms of the CO molecules bond to the ion, is the most stable. The HF MO method failed to predict the most stable conformation; it predicted conformation c, (COXOC), where both oxygen atoms bond to the ion. Stable conformations of the ions (Li+ and Be2+) and three CO (or N2) molecules were also surveyed by the HF/3-21G method following the HF/6-31G* energy computations. T-shaped structures, which are most stable in the H+(CO)3 and H+(N2)3 clusters, do not show potential minima; symmetrical D3h conformations were predicted to be the most stable. Thermochemical informations of the clustering reactions at 298.15 K were computed. Enthalpy changes computed with the electron correlation effect were found to be good candidates for the theoretical values since, with this method, the zero-point vibrational-energy corrections are small and nearly cancel the corrections due to the changes of the translational energies, rotational energies and PV work term. Enthalpy changes show a small break after ΔH2,1 in the clustering reactions of mono-cations (Li+ and Na+) and CO (or N2) molecules, although no distinct shell structures were found." @default.
- W2019365433 created "2016-06-24" @default.
- W2019365433 creator A5081790763 @default.
- W2019365433 date "1986-05-01" @default.
- W2019365433 modified "2023-09-27" @default.
- W2019365433 title "Ab initio MO studies on the stabilities and binding energies in the complexes of the ions and CO or N2 molecules; ion = Li+, Na+, Be2+, and Mg2+" @default.
- W2019365433 cites W1964030251 @default.
- W2019365433 cites W1968943197 @default.
- W2019365433 cites W1975785211 @default.
- W2019365433 cites W1978857818 @default.
- W2019365433 cites W1989853564 @default.
- W2019365433 cites W2010647525 @default.
- W2019365433 cites W2033990154 @default.
- W2019365433 cites W2047040241 @default.
- W2019365433 cites W2058363175 @default.
- W2019365433 cites W2074951309 @default.
- W2019365433 cites W2077348485 @default.
- W2019365433 cites W2078409719 @default.
- W2019365433 cites W2115878464 @default.
- W2019365433 cites W2156397715 @default.
- W2019365433 doi "https://doi.org/10.1016/0166-1280(86)80127-0" @default.
- W2019365433 hasPublicationYear "1986" @default.
- W2019365433 type Work @default.
- W2019365433 sameAs 2019365433 @default.
- W2019365433 citedByCount "4" @default.
- W2019365433 crossrefType "journal-article" @default.
- W2019365433 hasAuthorship W2019365433A5081790763 @default.
- W2019365433 hasConcept C121332964 @default.
- W2019365433 hasConcept C145148216 @default.
- W2019365433 hasConcept C147597530 @default.
- W2019365433 hasConcept C147789679 @default.
- W2019365433 hasConcept C152365726 @default.
- W2019365433 hasConcept C155860418 @default.
- W2019365433 hasConcept C174256460 @default.
- W2019365433 hasConcept C178790620 @default.
- W2019365433 hasConcept C183971685 @default.
- W2019365433 hasConcept C184779094 @default.
- W2019365433 hasConcept C185592680 @default.
- W2019365433 hasConcept C2781442258 @default.
- W2019365433 hasConcept C3288061 @default.
- W2019365433 hasConcept C32909587 @default.
- W2019365433 hasConcept C35052450 @default.
- W2019365433 hasConcept C62520636 @default.
- W2019365433 hasConcept C65956243 @default.
- W2019365433 hasConcept C8010536 @default.
- W2019365433 hasConcept C93282013 @default.
- W2019365433 hasConcept C97355855 @default.
- W2019365433 hasConceptScore W2019365433C121332964 @default.
- W2019365433 hasConceptScore W2019365433C145148216 @default.
- W2019365433 hasConceptScore W2019365433C147597530 @default.
- W2019365433 hasConceptScore W2019365433C147789679 @default.
- W2019365433 hasConceptScore W2019365433C152365726 @default.
- W2019365433 hasConceptScore W2019365433C155860418 @default.
- W2019365433 hasConceptScore W2019365433C174256460 @default.
- W2019365433 hasConceptScore W2019365433C178790620 @default.
- W2019365433 hasConceptScore W2019365433C183971685 @default.
- W2019365433 hasConceptScore W2019365433C184779094 @default.
- W2019365433 hasConceptScore W2019365433C185592680 @default.
- W2019365433 hasConceptScore W2019365433C2781442258 @default.
- W2019365433 hasConceptScore W2019365433C3288061 @default.
- W2019365433 hasConceptScore W2019365433C32909587 @default.
- W2019365433 hasConceptScore W2019365433C35052450 @default.
- W2019365433 hasConceptScore W2019365433C62520636 @default.
- W2019365433 hasConceptScore W2019365433C65956243 @default.
- W2019365433 hasConceptScore W2019365433C8010536 @default.
- W2019365433 hasConceptScore W2019365433C93282013 @default.
- W2019365433 hasConceptScore W2019365433C97355855 @default.
- W2019365433 hasIssue "3-4" @default.
- W2019365433 hasLocation W20193654331 @default.
- W2019365433 hasOpenAccess W2019365433 @default.
- W2019365433 hasPrimaryLocation W20193654331 @default.
- W2019365433 hasRelatedWork W1874738279 @default.
- W2019365433 hasRelatedWork W1986635700 @default.
- W2019365433 hasRelatedWork W1993978623 @default.
- W2019365433 hasRelatedWork W2002591356 @default.
- W2019365433 hasRelatedWork W2054945699 @default.
- W2019365433 hasRelatedWork W2068285919 @default.
- W2019365433 hasRelatedWork W2079430222 @default.
- W2019365433 hasRelatedWork W2322066880 @default.
- W2019365433 hasRelatedWork W2798205993 @default.
- W2019365433 hasRelatedWork W4294508555 @default.
- W2019365433 hasVolume "137" @default.
- W2019365433 isParatext "false" @default.
- W2019365433 isRetracted "false" @default.
- W2019365433 magId "2019365433" @default.
- W2019365433 workType "article" @default.