Matches in SemOpenAlex for { <https://semopenalex.org/work/W2007454433> ?p ?o ?g. }
Showing items 1 to 98 of
98
with 100 items per page.
- W2007454433 abstract "The mixed quantum/classical theory (MQCT) for inelastic molecule-atom scattering developed recently [A. Semenov and D. Babikov, J. Chem. Phys. 139, 174108 (2013)] is extended to treat a general case of an asymmetric-top-rotor molecule in the body-fixed reference frame. This complements a similar theory formulated in the space-fixed reference-frame [M. Ivanov, M.-L. Dubernet, and D. Babikov, J. Chem. Phys. 140, 134301 (2014)]. Here, the goal was to develop an approximate computationally affordable treatment of the rotationally inelastic scattering and apply it to H2O + He. We found that MQCT is somewhat less accurate at lower scattering energies. For example, below E = 1000 cm(-1) the typical errors in the values of inelastic scattering cross sections are on the order of 10%. However, at higher scattering energies MQCT method appears to be rather accurate. Thus, at scattering energies above 2000 cm(-1) the errors are consistently in the range of 1%-2%, which is basically our convergence criterion with respect to the number of trajectories. At these conditions our MQCT method remains computationally affordable. We found that computational cost of the fully-coupled MQCT calculations scales as n(2), where n is the number of channels. This is more favorable than the full-quantum inelastic scattering calculations that scale as n(3). Our conclusion is that for complex systems (heavy collision partners with many internal states) and at higher scattering energies MQCT may offer significant computational advantages." @default.
- W2007454433 created "2016-06-24" @default.
- W2007454433 creator A5001304268 @default.
- W2007454433 creator A5060162032 @default.
- W2007454433 creator A5088494579 @default.
- W2007454433 date "2014-09-18" @default.
- W2007454433 modified "2023-09-26" @default.
- W2007454433 title "Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H<sub>2</sub>O + He system" @default.
- W2007454433 cites W1966298106 @default.
- W2007454433 cites W1967850253 @default.
- W2007454433 cites W1968328333 @default.
- W2007454433 cites W1968613079 @default.
- W2007454433 cites W1972638811 @default.
- W2007454433 cites W1976296179 @default.
- W2007454433 cites W1984268956 @default.
- W2007454433 cites W1995176226 @default.
- W2007454433 cites W2013300691 @default.
- W2007454433 cites W2045751568 @default.
- W2007454433 cites W2047982609 @default.
- W2007454433 cites W2074997249 @default.
- W2007454433 cites W2077452452 @default.
- W2007454433 cites W2081245268 @default.
- W2007454433 cites W2085452238 @default.
- W2007454433 cites W2117317301 @default.
- W2007454433 cites W2132663373 @default.
- W2007454433 doi "https://doi.org/10.1063/1.4895607" @default.
- W2007454433 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25240355" @default.
- W2007454433 hasPublicationYear "2014" @default.
- W2007454433 type Work @default.
- W2007454433 sameAs 2007454433 @default.
- W2007454433 citedByCount "16" @default.
- W2007454433 countsByYear W20074544332015 @default.
- W2007454433 countsByYear W20074544332016 @default.
- W2007454433 countsByYear W20074544332017 @default.
- W2007454433 countsByYear W20074544332018 @default.
- W2007454433 countsByYear W20074544332019 @default.
- W2007454433 countsByYear W20074544332020 @default.
- W2007454433 countsByYear W20074544332022 @default.
- W2007454433 countsByYear W20074544332023 @default.
- W2007454433 crossrefType "journal-article" @default.
- W2007454433 hasAuthorship W2007454433A5001304268 @default.
- W2007454433 hasAuthorship W2007454433A5060162032 @default.
- W2007454433 hasAuthorship W2007454433A5088494579 @default.
- W2007454433 hasBestOaLocation W20074544334 @default.
- W2007454433 hasConcept C121332964 @default.
- W2007454433 hasConcept C126042441 @default.
- W2007454433 hasConcept C142199849 @default.
- W2007454433 hasConcept C149635348 @default.
- W2007454433 hasConcept C17281054 @default.
- W2007454433 hasConcept C172849965 @default.
- W2007454433 hasConcept C184779094 @default.
- W2007454433 hasConcept C191486275 @default.
- W2007454433 hasConcept C41008148 @default.
- W2007454433 hasConcept C56006197 @default.
- W2007454433 hasConcept C58312451 @default.
- W2007454433 hasConcept C62520636 @default.
- W2007454433 hasConcept C67105901 @default.
- W2007454433 hasConcept C76155785 @default.
- W2007454433 hasConcept C84114770 @default.
- W2007454433 hasConceptScore W2007454433C121332964 @default.
- W2007454433 hasConceptScore W2007454433C126042441 @default.
- W2007454433 hasConceptScore W2007454433C142199849 @default.
- W2007454433 hasConceptScore W2007454433C149635348 @default.
- W2007454433 hasConceptScore W2007454433C17281054 @default.
- W2007454433 hasConceptScore W2007454433C172849965 @default.
- W2007454433 hasConceptScore W2007454433C184779094 @default.
- W2007454433 hasConceptScore W2007454433C191486275 @default.
- W2007454433 hasConceptScore W2007454433C41008148 @default.
- W2007454433 hasConceptScore W2007454433C56006197 @default.
- W2007454433 hasConceptScore W2007454433C58312451 @default.
- W2007454433 hasConceptScore W2007454433C62520636 @default.
- W2007454433 hasConceptScore W2007454433C67105901 @default.
- W2007454433 hasConceptScore W2007454433C76155785 @default.
- W2007454433 hasConceptScore W2007454433C84114770 @default.
- W2007454433 hasFunder F4320306076 @default.
- W2007454433 hasIssue "11" @default.
- W2007454433 hasLocation W20074544331 @default.
- W2007454433 hasLocation W20074544332 @default.
- W2007454433 hasLocation W20074544333 @default.
- W2007454433 hasLocation W20074544334 @default.
- W2007454433 hasLocation W20074544335 @default.
- W2007454433 hasOpenAccess W2007454433 @default.
- W2007454433 hasPrimaryLocation W20074544331 @default.
- W2007454433 hasRelatedWork W173233836 @default.
- W2007454433 hasRelatedWork W2003416399 @default.
- W2007454433 hasRelatedWork W2020941010 @default.
- W2007454433 hasRelatedWork W2024869674 @default.
- W2007454433 hasRelatedWork W2027494864 @default.
- W2007454433 hasRelatedWork W2035033076 @default.
- W2007454433 hasRelatedWork W2271414796 @default.
- W2007454433 hasRelatedWork W2374656749 @default.
- W2007454433 hasRelatedWork W2376865656 @default.
- W2007454433 hasRelatedWork W2602120730 @default.
- W2007454433 hasVolume "141" @default.
- W2007454433 isParatext "false" @default.
- W2007454433 isRetracted "false" @default.
- W2007454433 magId "2007454433" @default.
- W2007454433 workType "article" @default.