FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2041844005> ?p ?o ?g. }

• W2041844005 endingPage "10366" @default.
• W2041844005 startingPage "10357" @default.
• W2041844005 abstract "Multistate adiabatic and diabatic PESs were computed for the H+ + O2 collision system in Jacobi coordinates, (R,r,γ) using the cc-pVTZ basis set and the ic-MRCI level of theory. In addition, all possible interaction potentials and nonadiabatic coupling matrix elements among those different electronic states were also computed. Comparisons with earlier computed interaction potentials were made wherever possible, and the differences between them is attributed to the multistate diabatization and the chosen level of theory and basis set. Focusing our attention on the ground-state (GS) and the first excited-state (ES) PES, quantum dynamics were performed using the 2 × 2 diabatic potential submatrix obtained from the multistate (four) diabatic potential matrix within the VCC-RIOSA scheme at two experimentally reported collision energies, Ecm = 9.5 and 23 eV. The scattering quantities were computed for two experimentally observed collision processes, namely, the inelastic vibrational excitation (IVE), H+ + O2 (X3Σg−,v = 0) → H+ + O2 (X3Σg−,v′), and the vibrational charge transfer (VCT), H+ + O2 (X3Σg−,v = 0) → H (2S) + O (X2Πg,v′′). Comparisons were made with experimental results and found an overall improvement relative to the earlier computed results, and the discrepancies, if any, could be brought down to minimum by further modification in employed ab initio PESs and the interaction potential." @default.
• W2041844005 created "2016-06-24" @default.
• W2041844005 creator A5060011667 @default.
• W2041844005 date "2010-09-01" @default.
• W2041844005 modified "2023-10-01" @default.
• W2041844005 title "Nonadiabatic Dynamics on the Two Coupled Electronic PESs: The H⁺ + O₂ System" @default.
• W2041844005 cites W1603590550 @default.
• W2041844005 cites W1632028327 @default.
• W2041844005 cites W1662632411 @default.
• W2041844005 cites W1904449782 @default.
• W2041844005 cites W1964301866 @default.
• W2041844005 cites W1973803468 @default.
• W2041844005 cites W1975767149 @default.
• W2041844005 cites W1980261139 @default.
• W2041844005 cites W1981717805 @default.
• W2041844005 cites W1987261340 @default.
• W2041844005 cites W1999375236 @default.
• W2041844005 cites W2003320348 @default.
• W2041844005 cites W2006530647 @default.
• W2041844005 cites W2012438420 @default.
• W2041844005 cites W2012792271 @default.
• W2041844005 cites W2015762334 @default.
• W2041844005 cites W2022463528 @default.
• W2041844005 cites W2025357349 @default.
• W2041844005 cites W2030509613 @default.
• W2041844005 cites W2032079421 @default.
• W2041844005 cites W2032436962 @default.
• W2041844005 cites W2038711264 @default.
• W2041844005 cites W2038922877 @default.
• W2041844005 cites W2040654649 @default.
• W2041844005 cites W2041520609 @default.
• W2041844005 cites W2043453635 @default.
• W2041844005 cites W2045113299 @default.
• W2041844005 cites W2047658836 @default.
• W2041844005 cites W2053967659 @default.
• W2041844005 cites W2060234538 @default.
• W2041844005 cites W2060754566 @default.
• W2041844005 cites W2062872896 @default.
• W2041844005 cites W2066546188 @default.
• W2041844005 cites W2069006374 @default.
• W2041844005 cites W2070220353 @default.
• W2041844005 cites W2078659216 @default.
• W2041844005 cites W2089940462 @default.
• W2041844005 cites W2093008606 @default.
• W2041844005 cites W2094324874 @default.
• W2041844005 cites W2113177089 @default.
• W2041844005 cites W2134747849 @default.
• W2041844005 cites W2157226747 @default.
• W2041844005 cites W2165942810 @default.
• W2041844005 cites W2166673113 @default.
• W2041844005 doi "https://doi.org/10.1021/jp107098v" @default.
• W2041844005 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20809593" @default.
• W2041844005 hasPublicationYear "2010" @default.
• W2041844005 type Work @default.
• W2041844005 sameAs 2041844005 @default.
• W2041844005 citedByCount "8" @default.
• W2041844005 countsByYear W20418440052018 @default.
• W2041844005 countsByYear W20418440052019 @default.
• W2041844005 countsByYear W20418440052021 @default.
• W2041844005 countsByYear W20418440052022 @default.
• W2041844005 countsByYear W20418440052023 @default.
• W2041844005 crossrefType "journal-article" @default.
• W2041844005 hasAuthorship W2041844005A5060011667 @default.
• W2041844005 hasConcept C101848323 @default.
• W2041844005 hasConcept C109663097 @default.
• W2041844005 hasConcept C115852967 @default.
• W2041844005 hasConcept C121332964 @default.
• W2041844005 hasConcept C12426560 @default.
• W2041844005 hasConcept C147597530 @default.
• W2041844005 hasConcept C152365726 @default.
• W2041844005 hasConcept C160172526 @default.
• W2041844005 hasConcept C178790620 @default.
• W2041844005 hasConcept C181500209 @default.
• W2041844005 hasConcept C183971685 @default.
• W2041844005 hasConcept C184779094 @default.
• W2041844005 hasConcept C185592680 @default.
• W2041844005 hasConcept C2524010 @default.
• W2041844005 hasConcept C2777529809 @default.
• W2041844005 hasConcept C2781442258 @default.
• W2041844005 hasConcept C32909587 @default.
• W2041844005 hasConcept C33923547 @default.
• W2041844005 hasConcept C62520636 @default.
• W2041844005 hasConcept C65956243 @default.
• W2041844005 hasConcept C83581075 @default.
• W2041844005 hasConcept C84551667 @default.
• W2041844005 hasConceptScore W2041844005C101848323 @default.
• W2041844005 hasConceptScore W2041844005C109663097 @default.
• W2041844005 hasConceptScore W2041844005C115852967 @default.
• W2041844005 hasConceptScore W2041844005C121332964 @default.
• W2041844005 hasConceptScore W2041844005C12426560 @default.
• W2041844005 hasConceptScore W2041844005C147597530 @default.
• W2041844005 hasConceptScore W2041844005C152365726 @default.
• W2041844005 hasConceptScore W2041844005C160172526 @default.
• W2041844005 hasConceptScore W2041844005C178790620 @default.
• W2041844005 hasConceptScore W2041844005C181500209 @default.
• W2041844005 hasConceptScore W2041844005C183971685 @default.
• W2041844005 hasConceptScore W2041844005C184779094 @default.
• W2041844005 hasConceptScore W2041844005C185592680 @default.

• next