Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045576763> ?p ?o ?g. }
Showing items 1 to 78 of
78
with 100 items per page.
- W2045576763 endingPage "5682" @default.
- W2045576763 startingPage "5677" @default.
- W2045576763 abstract "The discrete Kohn variational reactive scattering method presented in the preceding paper is applied to the reaction H+O2→ OH+O. The essential features of the method are the use of an interaction region grid, fully coupled open and closed distorted waves (DWs) and the use of a singular value decomposition technique to construct the optimal boundary conditions for the open DWs. A convergence test is presented at a total energy of 0.817 eV above the bottom of the H+O2 well. It is shown that very well converged results may be obtained in a calculation with a relatively small interaction region grid, when at least a few asymptotically closed DWs are included in the trial wave function. Furthermore, the number of open distorted waves (DWs) may be considerably smaller than the number of open channels. Six additional points are computed in an energy range of 1.2 meV, scanning through a narrow resonance around 0.817 eV. The results are in very good agreement with the hyperspherical coordinate propagation calculations by R. T Pack, E. A. Butcher, and G. A. Parker [J. Chem. Phys. 102, 5998 (1995)]." @default.
- W2045576763 created "2016-06-24" @default.
- W2045576763 creator A5047583563 @default.
- W2045576763 date "1998-04-08" @default.
- W2045576763 modified "2023-09-25" @default.
- W2045576763 title "Discrete variational quantum reactive scattering method with optimal distorted waves. II. Application to the reaction H+O2→ OH+O" @default.
- W2045576763 cites W1966702069 @default.
- W2045576763 cites W1980036476 @default.
- W2045576763 cites W1998025472 @default.
- W2045576763 cites W2042536953 @default.
- W2045576763 cites W2059405111 @default.
- W2045576763 cites W2067926154 @default.
- W2045576763 cites W2071703406 @default.
- W2045576763 cites W2077108762 @default.
- W2045576763 cites W2094706090 @default.
- W2045576763 cites W2566474134 @default.
- W2045576763 cites W321437403 @default.
- W2045576763 doi "https://doi.org/10.1063/1.475977" @default.
- W2045576763 hasPublicationYear "1998" @default.
- W2045576763 type Work @default.
- W2045576763 sameAs 2045576763 @default.
- W2045576763 citedByCount "18" @default.
- W2045576763 countsByYear W20455767632012 @default.
- W2045576763 countsByYear W20455767632013 @default.
- W2045576763 countsByYear W20455767632020 @default.
- W2045576763 crossrefType "journal-article" @default.
- W2045576763 hasAuthorship W2045576763A5047583563 @default.
- W2045576763 hasBestOaLocation W20455767632 @default.
- W2045576763 hasConcept C113603373 @default.
- W2045576763 hasConcept C121332964 @default.
- W2045576763 hasConcept C134306372 @default.
- W2045576763 hasConcept C139210041 @default.
- W2045576763 hasConcept C162324750 @default.
- W2045576763 hasConcept C182310444 @default.
- W2045576763 hasConcept C184779094 @default.
- W2045576763 hasConcept C185592680 @default.
- W2045576763 hasConcept C191486275 @default.
- W2045576763 hasConcept C2777303404 @default.
- W2045576763 hasConcept C33923547 @default.
- W2045576763 hasConcept C50522688 @default.
- W2045576763 hasConcept C62520636 @default.
- W2045576763 hasConcept C84114770 @default.
- W2045576763 hasConceptScore W2045576763C113603373 @default.
- W2045576763 hasConceptScore W2045576763C121332964 @default.
- W2045576763 hasConceptScore W2045576763C134306372 @default.
- W2045576763 hasConceptScore W2045576763C139210041 @default.
- W2045576763 hasConceptScore W2045576763C162324750 @default.
- W2045576763 hasConceptScore W2045576763C182310444 @default.
- W2045576763 hasConceptScore W2045576763C184779094 @default.
- W2045576763 hasConceptScore W2045576763C185592680 @default.
- W2045576763 hasConceptScore W2045576763C191486275 @default.
- W2045576763 hasConceptScore W2045576763C2777303404 @default.
- W2045576763 hasConceptScore W2045576763C33923547 @default.
- W2045576763 hasConceptScore W2045576763C50522688 @default.
- W2045576763 hasConceptScore W2045576763C62520636 @default.
- W2045576763 hasConceptScore W2045576763C84114770 @default.
- W2045576763 hasIssue "14" @default.
- W2045576763 hasLocation W20455767631 @default.
- W2045576763 hasLocation W20455767632 @default.
- W2045576763 hasOpenAccess W2045576763 @default.
- W2045576763 hasPrimaryLocation W20455767631 @default.
- W2045576763 hasRelatedWork W1968900761 @default.
- W2045576763 hasRelatedWork W1997086491 @default.
- W2045576763 hasRelatedWork W1999242560 @default.
- W2045576763 hasRelatedWork W2003745908 @default.
- W2045576763 hasRelatedWork W2015838422 @default.
- W2045576763 hasRelatedWork W2022614520 @default.
- W2045576763 hasRelatedWork W2053797967 @default.
- W2045576763 hasRelatedWork W2359055758 @default.
- W2045576763 hasRelatedWork W3128714934 @default.
- W2045576763 hasRelatedWork W3141062644 @default.
- W2045576763 hasVolume "108" @default.
- W2045576763 isParatext "false" @default.
- W2045576763 isRetracted "false" @default.
- W2045576763 magId "2045576763" @default.
- W2045576763 workType "article" @default.