Matches in SemOpenAlex for { <https://semopenalex.org/work/W2898827600> ?p ?o ?g. }
- W2898827600 abstract "We carried out six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on a rigid Ag(111) surface, employing three potential energy surfaces (PESs) which were recently constructed using the neural network approach based on extensive density functional theory calculations with Perdew-Burke-Ernzerhof, Perdew-Wang91, and revised Perdew-Burke-Ernzerhof functionals, respectively. The vibrational excitation of HCl enhances the reactivity substantially, and the dissociation is most favored for HCl molecules colliding with rotation in a plane parallel to the Ag(111) surface (helicopter alignment). The influence of rotational excitation on the dissociation probability is much more complicated, with different trends at high and at low kinetic energies. The usage of three different PESs does not change the effects of vibrational excitation, rotational excitation, and rotational-alignment qualitatively, but it does change the magnitude of dissociation probabilities quantitatively due to the different barrier heights." @default.
- W2898827600 created "2018-11-09" @default.
- W2898827600 creator A5004521183 @default.
- W2898827600 creator A5009851572 @default.
- W2898827600 creator A5039069280 @default.
- W2898827600 date "2018-11-01" @default.
- W2898827600 modified "2023-10-16" @default.
- W2898827600 title "Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals" @default.
- W2898827600 cites W1507146943 @default.
- W2898827600 cites W1630798802 @default.
- W2898827600 cites W1643019841 @default.
- W2898827600 cites W1781229098 @default.
- W2898827600 cites W1896585659 @default.
- W2898827600 cites W1965193877 @default.
- W2898827600 cites W1967491497 @default.
- W2898827600 cites W1974445124 @default.
- W2898827600 cites W1977917901 @default.
- W2898827600 cites W1978383896 @default.
- W2898827600 cites W1981368803 @default.
- W2898827600 cites W1982136386 @default.
- W2898827600 cites W1985722053 @default.
- W2898827600 cites W1986777182 @default.
- W2898827600 cites W1987647173 @default.
- W2898827600 cites W1987943952 @default.
- W2898827600 cites W1991149034 @default.
- W2898827600 cites W1993570586 @default.
- W2898827600 cites W1998332946 @default.
- W2898827600 cites W1998655688 @default.
- W2898827600 cites W2000893465 @default.
- W2898827600 cites W2002425045 @default.
- W2898827600 cites W2003193361 @default.
- W2898827600 cites W2007395042 @default.
- W2898827600 cites W2008452388 @default.
- W2898827600 cites W2009543130 @default.
- W2898827600 cites W2017351753 @default.
- W2898827600 cites W2020836715 @default.
- W2898827600 cites W2031200835 @default.
- W2898827600 cites W2036113194 @default.
- W2898827600 cites W2041650488 @default.
- W2898827600 cites W2045044563 @default.
- W2898827600 cites W2048537440 @default.
- W2898827600 cites W2052542454 @default.
- W2898827600 cites W2054865547 @default.
- W2898827600 cites W2055533293 @default.
- W2898827600 cites W2056975042 @default.
- W2898827600 cites W2059885388 @default.
- W2898827600 cites W2062499394 @default.
- W2898827600 cites W2065239229 @default.
- W2898827600 cites W2070856307 @default.
- W2898827600 cites W2075684795 @default.
- W2898827600 cites W2077623636 @default.
- W2898827600 cites W2083222334 @default.
- W2898827600 cites W2092673013 @default.
- W2898827600 cites W2095733121 @default.
- W2898827600 cites W2102703392 @default.
- W2898827600 cites W2159578679 @default.
- W2898827600 cites W2173515739 @default.
- W2898827600 cites W2198383220 @default.
- W2898827600 cites W2276001021 @default.
- W2898827600 cites W2296917412 @default.
- W2898827600 cites W2298001533 @default.
- W2898827600 cites W2319886351 @default.
- W2898827600 cites W2344141164 @default.
- W2898827600 cites W2416356707 @default.
- W2898827600 cites W2419617445 @default.
- W2898827600 cites W2460079168 @default.
- W2898827600 cites W2462664137 @default.
- W2898827600 cites W2465843494 @default.
- W2898827600 cites W2485572021 @default.
- W2898827600 cites W2492085719 @default.
- W2898827600 cites W2538006382 @default.
- W2898827600 cites W2540730341 @default.
- W2898827600 cites W2568991564 @default.
- W2898827600 cites W2574215409 @default.
- W2898827600 cites W2609191495 @default.
- W2898827600 cites W2750337535 @default.
- W2898827600 cites W2887122355 @default.
- W2898827600 cites W3023440138 @default.
- W2898827600 cites W3099461197 @default.
- W2898827600 cites W3206606417 @default.
- W2898827600 cites W4245691578 @default.
- W2898827600 doi "https://doi.org/10.1063/1.5053827" @default.
- W2898827600 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30409004" @default.
- W2898827600 hasPublicationYear "2018" @default.
- W2898827600 type Work @default.
- W2898827600 sameAs 2898827600 @default.
- W2898827600 citedByCount "6" @default.
- W2898827600 countsByYear W28988276002019 @default.
- W2898827600 countsByYear W28988276002020 @default.
- W2898827600 countsByYear W28988276002021 @default.
- W2898827600 countsByYear W28988276002022 @default.
- W2898827600 crossrefType "journal-article" @default.
- W2898827600 hasAuthorship W2898827600A5004521183 @default.
- W2898827600 hasAuthorship W2898827600A5009851572 @default.
- W2898827600 hasAuthorship W2898827600A5039069280 @default.
- W2898827600 hasConcept C102931765 @default.
- W2898827600 hasConcept C121332964 @default.
- W2898827600 hasConcept C125277925 @default.
- W2898827600 hasConcept C135889238 @default.
- W2898827600 hasConcept C147597530 @default.