Matches in SemOpenAlex for { <https://semopenalex.org/work/W2053621030> ?p ?o ?g. }
- W2053621030 endingPage "5125" @default.
- W2053621030 startingPage "5117" @default.
- W2053621030 abstract "The reaction between the OH radical and glycolaldehyde has been theoretically studied for the first time. By means of preliminary MP2(FC)/6-31G*, B3LYP/6-31G*, CBS-Q, G2, and G3 electronic structure calculations, two main processes have been determined, CH2OHCHO + OH → CH2OHCO + H2O and CH2OHCHO + OH → CHOHCHO + H2O, in clear agreement with experimental data. Then the variational transition-state theory rate constants with multidimensional tunneling corrections (when necessary) (VTST-MT) have been calculated using dual-level interpolation algorithms. The theoretical rate constant for the global process at 298 K of 3.83 × 10-11 cm3 molecule-1 s-1 is in reasonable agreement with the experimental value. In the temperature range 100−350 K, we predict a clear inverse dependence of the global rate constant on temperature." @default.
- W2053621030 created "2016-06-24" @default.
- W2053621030 creator A5019073507 @default.
- W2053621030 creator A5039907996 @default.
- W2053621030 creator A5066762984 @default.
- W2053621030 creator A5086802815 @default.
- W2053621030 date "2004-05-18" @default.
- W2053621030 modified "2023-10-18" @default.
- W2053621030 title "Rate Constants for the Hydrogen Abstractions in the OH-Initiated Oxidation of Glycolaldehyde. A Variational Transition-state Theory Calculation" @default.
- W2053621030 cites W1647608283 @default.
- W2053621030 cites W1673517570 @default.
- W2053621030 cites W1966760949 @default.
- W2053621030 cites W1967066099 @default.
- W2053621030 cites W1968489166 @default.
- W2053621030 cites W1979407446 @default.
- W2053621030 cites W1986376149 @default.
- W2053621030 cites W1987595018 @default.
- W2053621030 cites W1997265188 @default.
- W2053621030 cites W1998725642 @default.
- W2053621030 cites W1998942556 @default.
- W2053621030 cites W2002531897 @default.
- W2053621030 cites W2012982996 @default.
- W2053621030 cites W2014562537 @default.
- W2053621030 cites W2018463887 @default.
- W2053621030 cites W2019199875 @default.
- W2053621030 cites W2027356833 @default.
- W2053621030 cites W2030522597 @default.
- W2053621030 cites W2030982053 @default.
- W2053621030 cites W2038690902 @default.
- W2053621030 cites W2040195084 @default.
- W2053621030 cites W2043031795 @default.
- W2053621030 cites W2046270371 @default.
- W2053621030 cites W2057356043 @default.
- W2053621030 cites W2058793003 @default.
- W2053621030 cites W2069898101 @default.
- W2053621030 cites W2079458939 @default.
- W2053621030 cites W2087516611 @default.
- W2053621030 cites W2093016259 @default.
- W2053621030 cites W2093085873 @default.
- W2053621030 cites W2120215541 @default.
- W2053621030 cites W2122391901 @default.
- W2053621030 cites W2122838291 @default.
- W2053621030 cites W2128330487 @default.
- W2053621030 cites W2129579634 @default.
- W2053621030 cites W2134181676 @default.
- W2053621030 cites W2171108080 @default.
- W2053621030 cites W2333548363 @default.
- W2053621030 cites W253834467 @default.
- W2053621030 cites W300038249 @default.
- W2053621030 cites W4248578869 @default.
- W2053621030 cites W4250925972 @default.
- W2053621030 cites W80273368 @default.
- W2053621030 doi "https://doi.org/10.1021/jp031363z" @default.
- W2053621030 hasPublicationYear "2004" @default.
- W2053621030 type Work @default.
- W2053621030 sameAs 2053621030 @default.
- W2053621030 citedByCount "12" @default.
- W2053621030 countsByYear W20536210302016 @default.
- W2053621030 countsByYear W20536210302018 @default.
- W2053621030 crossrefType "journal-article" @default.
- W2053621030 hasAuthorship W2053621030A5019073507 @default.
- W2053621030 hasAuthorship W2053621030A5039907996 @default.
- W2053621030 hasAuthorship W2053621030A5066762984 @default.
- W2053621030 hasAuthorship W2053621030A5086802815 @default.
- W2053621030 hasConcept C104114177 @default.
- W2053621030 hasConcept C120398109 @default.
- W2053621030 hasConcept C121332964 @default.
- W2053621030 hasConcept C137800194 @default.
- W2053621030 hasConcept C147597530 @default.
- W2053621030 hasConcept C147789679 @default.
- W2053621030 hasConcept C148898269 @default.
- W2053621030 hasConcept C159985019 @default.
- W2053621030 hasConcept C161790260 @default.
- W2053621030 hasConcept C178790620 @default.
- W2053621030 hasConcept C184779094 @default.
- W2053621030 hasConcept C185592680 @default.
- W2053621030 hasConcept C192562407 @default.
- W2053621030 hasConcept C199360897 @default.
- W2053621030 hasConcept C204323151 @default.
- W2053621030 hasConcept C207467116 @default.
- W2053621030 hasConcept C2524010 @default.
- W2053621030 hasConcept C2776651935 @default.
- W2053621030 hasConcept C2777027219 @default.
- W2053621030 hasConcept C33923547 @default.
- W2053621030 hasConcept C39353612 @default.
- W2053621030 hasConcept C41008148 @default.
- W2053621030 hasConcept C512968161 @default.
- W2053621030 hasConcept C57476982 @default.
- W2053621030 hasConcept C62520636 @default.
- W2053621030 hasConcept C74650414 @default.
- W2053621030 hasConcept C93391505 @default.
- W2053621030 hasConcept C97355855 @default.
- W2053621030 hasConceptScore W2053621030C104114177 @default.
- W2053621030 hasConceptScore W2053621030C120398109 @default.
- W2053621030 hasConceptScore W2053621030C121332964 @default.
- W2053621030 hasConceptScore W2053621030C137800194 @default.
- W2053621030 hasConceptScore W2053621030C147597530 @default.
- W2053621030 hasConceptScore W2053621030C147789679 @default.