FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017013931> ?p ?o ?g. }

• W2017013931 endingPage "788" @default.
• W2017013931 startingPage "779" @default.
• W2017013931 abstract "We present a reduced dimensionality quantum dynamics study of the hydrogen abstraction reaction on a semirigid (111) diamond surface, Cd+H2(v,j,m)→CdH+H. A nine-dimensional potential energy surface is developed by combining a London–Eyring–Polanyi–Sato potential based on ab initio data with nonbonded and surface interactions. Four reactive degrees of freedom are treated explicitly using a recently developed wave packet approach in a real L2 basis, and the total reaction probabilities for initial states v=0–1, j=0–11, and m=0–4 are calculated over a large total energy range. The remaining five degrees of freedom are treated using energy-shift approximations, and the full cumulative reaction probability is obtained and from it the full thermal rate constant. Comparison with conventional transition state theory indicates that at 300 K tunneling accounts for 90% of the rate constant and remains significant even at high temperatures. Dynamical corrections to transition state theory become important above 1000 K. At 1200 K the tunneling and dynamical corrections nearly cancel each other and the transition state theory rate constant agrees very well with quantum rate constant. The coupling of surface and reactive modes has only a minor, less then 15%, effect on the rate constants, provided that the energetics for the relaxed surface are incorporated into the potential. The thermal rate for H abstraction from diamond, obtained from detailed balance, is in good agreement with experimental data. Under typical chemical vapor deposition conditions the thermal rate for H abstraction by diamond active sites is found to be 100 slower than the rate of competitive reaction, H addition to diamond active sites." @default.
• W2017013931 created "2016-06-24" @default.
• W2017013931 creator A5045258614 @default.
• W2017013931 creator A5064654490 @default.
• W2017013931 date "2000-07-08" @default.
• W2017013931 modified "2023-09-26" @default.
• W2017013931 title "A reduced dimensionality quantum calculation of the reaction of H2 with diamond (111) surface" @default.
• W2017013931 cites W1965132166 @default.
• W2017013931 cites W1965717698 @default.
• W2017013931 cites W1967890888 @default.
• W2017013931 cites W1969690430 @default.
• W2017013931 cites W1976712097 @default.
• W2017013931 cites W1976972281 @default.
• W2017013931 cites W1979385464 @default.
• W2017013931 cites W1987756013 @default.
• W2017013931 cites W1991200619 @default.
• W2017013931 cites W2009691758 @default.
• W2017013931 cites W2012496403 @default.
• W2017013931 cites W2021817827 @default.
• W2017013931 cites W2023616054 @default.
• W2017013931 cites W2025520081 @default.
• W2017013931 cites W2028634886 @default.
• W2017013931 cites W2030642289 @default.
• W2017013931 cites W2031172926 @default.
• W2017013931 cites W2033495350 @default.
• W2017013931 cites W2040785422 @default.
• W2017013931 cites W2047985068 @default.
• W2017013931 cites W2052499464 @default.
• W2017013931 cites W2053794860 @default.
• W2017013931 cites W2067251556 @default.
• W2017013931 cites W2075053313 @default.
• W2017013931 cites W2076976735 @default.
• W2017013931 cites W2082647258 @default.
• W2017013931 cites W2087225946 @default.
• W2017013931 cites W2088855620 @default.
• W2017013931 cites W2114865727 @default.
• W2017013931 cites W2131428560 @default.
• W2017013931 cites W2138084649 @default.
• W2017013931 cites W2147279041 @default.
• W2017013931 cites W2148625470 @default.
• W2017013931 cites W2333682625 @default.
• W2017013931 cites W4251884335 @default.
• W2017013931 doi "https://doi.org/10.1063/1.481852" @default.
• W2017013931 hasPublicationYear "2000" @default.
• W2017013931 type Work @default.
• W2017013931 sameAs 2017013931 @default.
• W2017013931 citedByCount "3" @default.
• W2017013931 crossrefType "journal-article" @default.
• W2017013931 hasAuthorship W2017013931A5045258614 @default.
• W2017013931 hasAuthorship W2017013931A5064654490 @default.
• W2017013931 hasConcept C106978608 @default.
• W2017013931 hasConcept C120398109 @default.
• W2017013931 hasConcept C121332964 @default.
• W2017013931 hasConcept C125277925 @default.
• W2017013931 hasConcept C148898269 @default.
• W2017013931 hasConcept C178790620 @default.
• W2017013931 hasConcept C184779094 @default.
• W2017013931 hasConcept C185592680 @default.
• W2017013931 hasConcept C2776921476 @default.
• W2017013931 hasConcept C2781442258 @default.
• W2017013931 hasConcept C512968161 @default.
• W2017013931 hasConcept C57476982 @default.
• W2017013931 hasConcept C62520636 @default.
• W2017013931 hasConcept C81022585 @default.
• W2017013931 hasConcept C84551667 @default.
• W2017013931 hasConcept C93391505 @default.
• W2017013931 hasConcept C97355855 @default.
• W2017013931 hasConceptScore W2017013931C106978608 @default.
• W2017013931 hasConceptScore W2017013931C120398109 @default.
• W2017013931 hasConceptScore W2017013931C121332964 @default.
• W2017013931 hasConceptScore W2017013931C125277925 @default.
• W2017013931 hasConceptScore W2017013931C148898269 @default.
• W2017013931 hasConceptScore W2017013931C178790620 @default.
• W2017013931 hasConceptScore W2017013931C184779094 @default.
• W2017013931 hasConceptScore W2017013931C185592680 @default.
• W2017013931 hasConceptScore W2017013931C2776921476 @default.
• W2017013931 hasConceptScore W2017013931C2781442258 @default.
• W2017013931 hasConceptScore W2017013931C512968161 @default.
• W2017013931 hasConceptScore W2017013931C57476982 @default.
• W2017013931 hasConceptScore W2017013931C62520636 @default.
• W2017013931 hasConceptScore W2017013931C81022585 @default.
• W2017013931 hasConceptScore W2017013931C84551667 @default.
• W2017013931 hasConceptScore W2017013931C93391505 @default.
• W2017013931 hasConceptScore W2017013931C97355855 @default.
• W2017013931 hasIssue "2" @default.
• W2017013931 hasLocation W20170139311 @default.
• W2017013931 hasOpenAccess W2017013931 @default.
• W2017013931 hasPrimaryLocation W20170139311 @default.
• W2017013931 hasRelatedWork W17055940 @default.
• W2017013931 hasRelatedWork W1967922568 @default.
• W2017013931 hasRelatedWork W1974750657 @default.
• W2017013931 hasRelatedWork W2003051151 @default.
• W2017013931 hasRelatedWork W2017013931 @default.
• W2017013931 hasRelatedWork W2023318330 @default.
• W2017013931 hasRelatedWork W2043533606 @default.
• W2017013931 hasRelatedWork W2057261183 @default.
• W2017013931 hasRelatedWork W2086640976 @default.
• W2017013931 hasRelatedWork W2088529315 @default.

• next