Matches in SemOpenAlex for { <https://semopenalex.org/work/W2040951669> ?p ?o ?g. }
- W2040951669 endingPage "287" @default.
- W2040951669 startingPage "279" @default.
- W2040951669 abstract "Classical dynamics calculations are reported for the lowest energy unimolecular reaction channels of HSO. A recently published single-valued DMBE potential energy surface for HSO was employed in the dynamics calculations. The results predict that the isomerization channel HSO → HOS is the preferred one at the lowest energies of the study, while dissociation to give H + SO is increasingly important as the energy rises. For the energies selected, the vibrational coupling is not strong enough to keep the phase space uniform during the unimolecular dynamics. In addition, strong mode specific effects were found under initial excitation of the three normal modes of vibration. The product energy distributions obtained with classical and quasi-classical barrier sampling techniques are very similar. The results predicted by EMS (with and without ZPE restrictions) initialization at the barrier show a much higher vibrational energy content of the products than those obtained by the above sampling techniques. This arises from the separability of the reaction coordinate mode inherent to the QCBS and CBS models." @default.
- W2040951669 created "2016-06-24" @default.
- W2040951669 creator A5010227245 @default.
- W2040951669 creator A5056230474 @default.
- W2040951669 creator A5056471120 @default.
- W2040951669 date "2001-12-21" @default.
- W2040951669 modified "2023-10-18" @default.
- W2040951669 title "Unimolecular reaction dynamics of HSO. Analysis of the influence of different barrier samplings on the product energy distributions" @default.
- W2040951669 cites W1504102587 @default.
- W2040951669 cites W1544421293 @default.
- W2040951669 cites W1965069710 @default.
- W2040951669 cites W1969224121 @default.
- W2040951669 cites W1972771707 @default.
- W2040951669 cites W1973536581 @default.
- W2040951669 cites W1976264922 @default.
- W2040951669 cites W1979212825 @default.
- W2040951669 cites W1979359493 @default.
- W2040951669 cites W1979410678 @default.
- W2040951669 cites W1979478356 @default.
- W2040951669 cites W1979801294 @default.
- W2040951669 cites W1984586313 @default.
- W2040951669 cites W1985175473 @default.
- W2040951669 cites W1986059959 @default.
- W2040951669 cites W1992275706 @default.
- W2040951669 cites W1992317272 @default.
- W2040951669 cites W1993122670 @default.
- W2040951669 cites W1998575940 @default.
- W2040951669 cites W2001999031 @default.
- W2040951669 cites W2003412489 @default.
- W2040951669 cites W2003439533 @default.
- W2040951669 cites W2006861657 @default.
- W2040951669 cites W2007487352 @default.
- W2040951669 cites W2009003960 @default.
- W2040951669 cites W2016680710 @default.
- W2040951669 cites W2019252866 @default.
- W2040951669 cites W2021517411 @default.
- W2040951669 cites W2027780340 @default.
- W2040951669 cites W2028427907 @default.
- W2040951669 cites W2031684367 @default.
- W2040951669 cites W2035626997 @default.
- W2040951669 cites W2036894437 @default.
- W2040951669 cites W2044051937 @default.
- W2040951669 cites W2048280122 @default.
- W2040951669 cites W2049472397 @default.
- W2040951669 cites W2052622126 @default.
- W2040951669 cites W2054184810 @default.
- W2040951669 cites W2056942938 @default.
- W2040951669 cites W2057185505 @default.
- W2040951669 cites W2058677994 @default.
- W2040951669 cites W2059605663 @default.
- W2040951669 cites W2066602175 @default.
- W2040951669 cites W2067869725 @default.
- W2040951669 cites W2071722695 @default.
- W2040951669 cites W2072023209 @default.
- W2040951669 cites W2074502765 @default.
- W2040951669 cites W2075593474 @default.
- W2040951669 cites W2082316165 @default.
- W2040951669 cites W2083543591 @default.
- W2040951669 cites W2088600020 @default.
- W2040951669 cites W2088878331 @default.
- W2040951669 cites W2090024130 @default.
- W2040951669 cites W2092490385 @default.
- W2040951669 cites W2094822294 @default.
- W2040951669 cites W2099024040 @default.
- W2040951669 cites W2147682760 @default.
- W2040951669 cites W2155049249 @default.
- W2040951669 cites W245361024 @default.
- W2040951669 cites W2506567672 @default.
- W2040951669 cites W2949565562 @default.
- W2040951669 cites W638374901 @default.
- W2040951669 cites W2077671297 @default.
- W2040951669 doi "https://doi.org/10.1039/b107511j" @default.
- W2040951669 hasPublicationYear "2001" @default.
- W2040951669 type Work @default.
- W2040951669 sameAs 2040951669 @default.
- W2040951669 citedByCount "18" @default.
- W2040951669 countsByYear W20409516692014 @default.
- W2040951669 countsByYear W20409516692017 @default.
- W2040951669 countsByYear W20409516692018 @default.
- W2040951669 crossrefType "journal-article" @default.
- W2040951669 hasAuthorship W2040951669A5010227245 @default.
- W2040951669 hasAuthorship W2040951669A5056230474 @default.
- W2040951669 hasAuthorship W2040951669A5056471120 @default.
- W2040951669 hasConcept C102931765 @default.
- W2040951669 hasConcept C121332964 @default.
- W2040951669 hasConcept C125277925 @default.
- W2040951669 hasConcept C126661725 @default.
- W2040951669 hasConcept C147597530 @default.
- W2040951669 hasConcept C147789679 @default.
- W2040951669 hasConcept C151342819 @default.
- W2040951669 hasConcept C159467904 @default.
- W2040951669 hasConcept C161790260 @default.
- W2040951669 hasConcept C178790620 @default.
- W2040951669 hasConcept C184779094 @default.
- W2040951669 hasConcept C185592680 @default.
- W2040951669 hasConcept C32909587 @default.
- W2040951669 hasConcept C37798101 @default.
- W2040951669 hasConcept C41999313 @default.