FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2014500552> ?p ?o ?g. }

• W2014500552 endingPage "568" @default.
• W2014500552 startingPage "541" @default.
• W2014500552 abstract "Abstract The potential energy surface of CO 2 2+ ( 3 Σ g − ) is investigated with HF, MP2, MP4, CBS‐Q, G1, G2MP2, G2, G3B3, and B3LYP/6‐311++G(3df,3pd) methods. Density functional theory shows the lowest dissociation channel of this compound to be the formation of CO + ( 2 Σ + )+O + ( 4 S u ) and to have a barrier of around 2 eV as well as a dissociation energy of around −3.2 eV. Thus we propose that with enough correlation it is possible to accurately predict the energies of dissociation and barrier widths and heights to test for the stability of a particular molecular species. We also propose a refinement of current understanding by observing HOMO–LUMO gaps, Lowdin and Mulliken bond orders (to test for bond orbital overlap and hence qualitatively describe bonding and fragmentation in these complexes) and predicted spectrum for such studies as ZEKE spectroscopy (to study cationic states) and REMPI (to study the first excited states) of these class of molecules and, we hope, provide future insight into larger and more interesting systems. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001" @default.
• W2014500552 created "2016-06-24" @default.
• W2014500552 creator A5091157671 @default.
• W2014500552 date "2001-12-05" @default.
• W2014500552 modified "2023-10-17" @default.
• W2014500552 title "High level ab initio and density functional theory calculations of the dissociation energies, ionization energies, geometrical variations, and vibrational modes of ground and excited CO₂, CO₂⁺, and CO₂²⁺" @default.
• W2014500552 cites W1525364935 @default.
• W2014500552 cites W1973932459 @default.
• W2014500552 cites W1976009074 @default.
• W2014500552 cites W1977012521 @default.
• W2014500552 cites W1978857818 @default.
• W2014500552 cites W1998667112 @default.
• W2014500552 cites W1998725642 @default.
• W2014500552 cites W2004333877 @default.
• W2014500552 cites W2009289196 @default.
• W2014500552 cites W2015337940 @default.
• W2014500552 cites W2017826705 @default.
• W2014500552 cites W2023271753 @default.
• W2014500552 cites W2024297932 @default.
• W2014500552 cites W2031856796 @default.
• W2014500552 cites W2034680156 @default.
• W2014500552 cites W2034702358 @default.
• W2014500552 cites W2036324186 @default.
• W2014500552 cites W2038533471 @default.
• W2014500552 cites W2041893866 @default.
• W2014500552 cites W2043034654 @default.
• W2014500552 cites W2044940178 @default.
• W2014500552 cites W2049856250 @default.
• W2014500552 cites W2051179082 @default.
• W2014500552 cites W2052573265 @default.
• W2014500552 cites W2065627807 @default.
• W2014500552 cites W2074323698 @default.
• W2014500552 cites W2078949482 @default.
• W2014500552 cites W2079394937 @default.
• W2014500552 cites W2086957099 @default.
• W2014500552 cites W2088035940 @default.
• W2014500552 doi "https://doi.org/10.1002/qua.10020" @default.
• W2014500552 hasPublicationYear "2001" @default.
• W2014500552 type Work @default.
• W2014500552 sameAs 2014500552 @default.
• W2014500552 citedByCount "16" @default.
• W2014500552 countsByYear W20145005522012 @default.
• W2014500552 countsByYear W20145005522014 @default.
• W2014500552 crossrefType "journal-article" @default.
• W2014500552 hasAuthorship W2014500552A5091157671 @default.
• W2014500552 hasConcept C102931765 @default.
• W2014500552 hasConcept C121332964 @default.
• W2014500552 hasConcept C125277925 @default.
• W2014500552 hasConcept C139358910 @default.
• W2014500552 hasConcept C14158195 @default.
• W2014500552 hasConcept C145148216 @default.
• W2014500552 hasConcept C147192597 @default.
• W2014500552 hasConcept C147597530 @default.
• W2014500552 hasConcept C147789679 @default.
• W2014500552 hasConcept C152365726 @default.
• W2014500552 hasConcept C178790620 @default.
• W2014500552 hasConcept C181500209 @default.
• W2014500552 hasConcept C184779094 @default.
• W2014500552 hasConcept C185592680 @default.
• W2014500552 hasConcept C193547582 @default.
• W2014500552 hasConcept C198291218 @default.
• W2014500552 hasConcept C2781442258 @default.
• W2014500552 hasConcept C32909587 @default.
• W2014500552 hasConcept C41999313 @default.
• W2014500552 hasConcept C62396407 @default.
• W2014500552 hasConcept C7214806 @default.
• W2014500552 hasConceptScore W2014500552C102931765 @default.
• W2014500552 hasConceptScore W2014500552C121332964 @default.
• W2014500552 hasConceptScore W2014500552C125277925 @default.
• W2014500552 hasConceptScore W2014500552C139358910 @default.
• W2014500552 hasConceptScore W2014500552C14158195 @default.
• W2014500552 hasConceptScore W2014500552C145148216 @default.
• W2014500552 hasConceptScore W2014500552C147192597 @default.
• W2014500552 hasConceptScore W2014500552C147597530 @default.
• W2014500552 hasConceptScore W2014500552C147789679 @default.
• W2014500552 hasConceptScore W2014500552C152365726 @default.
• W2014500552 hasConceptScore W2014500552C178790620 @default.
• W2014500552 hasConceptScore W2014500552C181500209 @default.
• W2014500552 hasConceptScore W2014500552C184779094 @default.
• W2014500552 hasConceptScore W2014500552C185592680 @default.
• W2014500552 hasConceptScore W2014500552C193547582 @default.
• W2014500552 hasConceptScore W2014500552C198291218 @default.
• W2014500552 hasConceptScore W2014500552C2781442258 @default.
• W2014500552 hasConceptScore W2014500552C32909587 @default.
• W2014500552 hasConceptScore W2014500552C41999313 @default.
• W2014500552 hasConceptScore W2014500552C62396407 @default.
• W2014500552 hasConceptScore W2014500552C7214806 @default.
• W2014500552 hasIssue "6" @default.
• W2014500552 hasLocation W20145005521 @default.
• W2014500552 hasOpenAccess W2014500552 @default.
• W2014500552 hasPrimaryLocation W20145005521 @default.
• W2014500552 hasRelatedWork W1590190331 @default.
• W2014500552 hasRelatedWork W1798314630 @default.
• W2014500552 hasRelatedWork W1988444557 @default.
• W2014500552 hasRelatedWork W2002804196 @default.
• W2014500552 hasRelatedWork W2084610640 @default.
• W2014500552 hasRelatedWork W2285920003 @default.
• W2014500552 hasRelatedWork W2799453673 @default.

• next