Matches in SemOpenAlex for { <https://semopenalex.org/work/W3097512051> ?p ?o ?g. }
- W3097512051 endingPage "e1837404" @default.
- W3097512051 startingPage "e1837404" @default.
- W3097512051 abstract "Oligomers and co-oligomers of carbon oxides (CO & CO2) hold considerable potential as high energy density materials (HEDMs) and are of prospective interest to astrochemists. Here, we theoretically investigate the equilibrium geometries, vibrational frequencies, infrared intensities, Raman activities, and energetics of several C2O3 and C2O4 species. Various DFT functionals were employed (BLYP, B3LYP, PBE, PBE0, ωB97X-D) along with Møller-Plesset methods (MP2, SCS-MP2) using the aug-cc-pVQZ basis set. Further calculations (excluding infrared intensities and Raman activities) were performed using Coupled-Cluster methods (CCSD, CCSD(T), CCSD(2)T) with the cc-pVTZ basis set. We discuss the accuracy and suitability of each method for predicting these properties alongside their capability to handle the multi-reference character of these species (through T1 diagnostic, largest T2 amplitudes, %TAE(T), Aλ). The CCSD(2)T and SCS-MP2 approaches provide modest improvements in accuracy over their CCSD(T) and MP2 counterparts, while from the DFT functionals investigated, B3LYP strikes a balance between accuracy and computational cost. Heats of formation and bond dissociation energies were calculated using composite methods (G3MP2, CCCA-CCL, CCCA-S4). The CO2 dimer of D2h symmetry was found to be the best HEDM candidate since its decomposition (to 2CO2), is highly exothermic (by 260.93 kcal/mol at 298 K), alongside high estimated detonation velocities and pressures." @default.
- W3097512051 created "2020-11-09" @default.
- W3097512051 creator A5062445438 @default.
- W3097512051 creator A5081844879 @default.
- W3097512051 date "2020-10-28" @default.
- W3097512051 modified "2023-09-26" @default.
- W3097512051 title "A computational investigation of the equilibrium geometries, energetics, vibrational frequencies, infrared intensities and Raman activities of C2Oy (y = 3, 4) species" @default.
- W3097512051 cites W13064364 @default.
- W3097512051 cites W1526236956 @default.
- W3097512051 cites W1550258056 @default.
- W3097512051 cites W1558674054 @default.
- W3097512051 cites W1833141071 @default.
- W3097512051 cites W1966036237 @default.
- W3097512051 cites W1966916798 @default.
- W3097512051 cites W1969343462 @default.
- W3097512051 cites W1971275758 @default.
- W3097512051 cites W1976433331 @default.
- W3097512051 cites W1976476749 @default.
- W3097512051 cites W1978608443 @default.
- W3097512051 cites W1981030342 @default.
- W3097512051 cites W1981368803 @default.
- W3097512051 cites W1984139317 @default.
- W3097512051 cites W1984142949 @default.
- W3097512051 cites W1989761868 @default.
- W3097512051 cites W1993077801 @default.
- W3097512051 cites W1997903375 @default.
- W3097512051 cites W2003059053 @default.
- W3097512051 cites W2003727969 @default.
- W3097512051 cites W2008423326 @default.
- W3097512051 cites W2012452910 @default.
- W3097512051 cites W2015628247 @default.
- W3097512051 cites W2018486352 @default.
- W3097512051 cites W2020895640 @default.
- W3097512051 cites W2021732562 @default.
- W3097512051 cites W2022100069 @default.
- W3097512051 cites W2022950330 @default.
- W3097512051 cites W2023271753 @default.
- W3097512051 cites W2023390323 @default.
- W3097512051 cites W2024132313 @default.
- W3097512051 cites W2024422536 @default.
- W3097512051 cites W2029368216 @default.
- W3097512051 cites W2030687189 @default.
- W3097512051 cites W2035358261 @default.
- W3097512051 cites W2038517265 @default.
- W3097512051 cites W2040626072 @default.
- W3097512051 cites W2041029534 @default.
- W3097512051 cites W2041761594 @default.
- W3097512051 cites W2041893866 @default.
- W3097512051 cites W2043325406 @default.
- W3097512051 cites W2044940178 @default.
- W3097512051 cites W2045210181 @default.
- W3097512051 cites W2045332123 @default.
- W3097512051 cites W2046002177 @default.
- W3097512051 cites W2053846039 @default.
- W3097512051 cites W2060276741 @default.
- W3097512051 cites W2064514164 @default.
- W3097512051 cites W2069006374 @default.
- W3097512051 cites W2070203126 @default.
- W3097512051 cites W2070367339 @default.
- W3097512051 cites W2075462191 @default.
- W3097512051 cites W2079355107 @default.
- W3097512051 cites W2079790823 @default.
- W3097512051 cites W2086957099 @default.
- W3097512051 cites W2092930273 @default.
- W3097512051 cites W2096908893 @default.
- W3097512051 cites W2112850441 @default.
- W3097512051 cites W2117869318 @default.
- W3097512051 cites W2132525235 @default.
- W3097512051 cites W2135261522 @default.
- W3097512051 cites W2143981217 @default.
- W3097512051 cites W2144123965 @default.
- W3097512051 cites W2150195378 @default.
- W3097512051 cites W2150697053 @default.
- W3097512051 cites W2152844943 @default.
- W3097512051 cites W2162358055 @default.
- W3097512051 cites W2165131446 @default.
- W3097512051 cites W2167791774 @default.
- W3097512051 cites W2315785545 @default.
- W3097512051 cites W2327394219 @default.
- W3097512051 cites W2328198700 @default.
- W3097512051 cites W2335161208 @default.
- W3097512051 cites W2567711382 @default.
- W3097512051 cites W2613330680 @default.
- W3097512051 cites W2618077862 @default.
- W3097512051 cites W2792490904 @default.
- W3097512051 cites W2971697494 @default.
- W3097512051 cites W2983217816 @default.
- W3097512051 cites W2986364091 @default.
- W3097512051 cites W3006789192 @default.
- W3097512051 cites W3034804027 @default.
- W3097512051 cites W3099828875 @default.
- W3097512051 cites W3106110749 @default.
- W3097512051 cites W4231074370 @default.
- W3097512051 cites W4236307077 @default.
- W3097512051 cites W576075765 @default.
- W3097512051 doi "https://doi.org/10.1080/00268976.2020.1837404" @default.
- W3097512051 hasPublicationYear "2020" @default.
- W3097512051 type Work @default.