Matches in SemOpenAlex for { <https://semopenalex.org/work/W2054410652> ?p ?o ?g. }
- W2054410652 endingPage "24" @default.
- W2054410652 startingPage "7" @default.
- W2054410652 abstract "A procedure to calculate the quantum mechanical transition probability of a unimolecular primary chemical process, A− → A + e− is investigated for the circumstance where A− and A have different numbers of vibrational and rotational degrees of freedom (one is linear, the other not). A procedure is introduced to deal with the coupling between the vibrational and rotational motions. The proposed method was applied to calculating the lifetimes of CO2˙− and N2O˙− in the gas phase. The geometry optimizations and frequency calculations for CO2, CO2˙−, N2O, and N2O˙− are performed at HF, MP2, and QCISD(T) levels with 6-31G* or 6–31+G* basis sets, in order to obtain reliable geometric and spectroscopic information on these systems. Lifetimes are calculated for several of the lower vibrational–rotational states of the anions, as well as for the Boltzmann distribution of states at 298 K. The lifetime of the lowest vibrational–rotational state of CO2˙−, is 1.03 × 10−4 s, and of the lowest vibrational state with rotational levels weighted by Boltzmann distribution at 298 K, 1.50 × 10−4 s. These values are in good agreement with the experimental number, 9.0 ± 2.0 × 10−5 s, and support the experimental evidence that CO2˙− was formed in its ground vibrational level by the techniques used. The lifetime of CO2˙− calculated with Boltzmann distribution over its vibrational and rotational levels at 298 K, is 1.51 × 10−5 s. There are no direct measurements of the lifetime of N2O˙−, but it was estimated to be greater than 10−4 s from experimental evidence. The predicted lifetimes of N2O˙−, at its lowest vibrational–rotational state (0 K) and lowest vibrational state with rotational levels weighted by the Boltzmann distribution at 298 K, are 238 and 19.1 s, respectively. The lifetime of N2O˙− at thermal equilibrium at 298 K is 6.66 × 10−2 s, indicating that electron loss from the excited vibrational states of N2O˙− is significant. This study represents the first theoretical investigation of CO2˙− and N2O˙− lifetimes. © 1994 John Wiley & Sons, Inc." @default.
- W2054410652 created "2016-06-24" @default.
- W2054410652 creator A5026853625 @default.
- W2054410652 creator A5044671083 @default.
- W2054410652 creator A5060748049 @default.
- W2054410652 date "1994-01-01" @default.
- W2054410652 modified "2023-10-04" @default.
- W2054410652 title "The lifetimes of gas phase CO2?? and N2O?? calculated from the transition probability of the autodetachment processA? ?A +e?" @default.
- W2054410652 cites W1526718898 @default.
- W2054410652 cites W1977117838 @default.
- W2054410652 cites W1981531148 @default.
- W2054410652 cites W1990069709 @default.
- W2054410652 cites W1991991610 @default.
- W2054410652 cites W1998843897 @default.
- W2054410652 cites W1999398316 @default.
- W2054410652 cites W1999447325 @default.
- W2054410652 cites W2002314422 @default.
- W2054410652 cites W2010355536 @default.
- W2054410652 cites W2012982996 @default.
- W2054410652 cites W2014264570 @default.
- W2054410652 cites W2014600191 @default.
- W2054410652 cites W2014606778 @default.
- W2054410652 cites W2017012263 @default.
- W2054410652 cites W2018799214 @default.
- W2054410652 cites W2027157035 @default.
- W2054410652 cites W2029208323 @default.
- W2054410652 cites W2030726975 @default.
- W2054410652 cites W2046265531 @default.
- W2054410652 cites W2053726467 @default.
- W2054410652 cites W2054530314 @default.
- W2054410652 cites W2054627619 @default.
- W2054410652 cites W2058443670 @default.
- W2054410652 cites W2059716623 @default.
- W2054410652 cites W2062210497 @default.
- W2054410652 cites W2064617102 @default.
- W2054410652 cites W2069461212 @default.
- W2054410652 cites W2071640801 @default.
- W2054410652 cites W2079242162 @default.
- W2054410652 cites W2088166717 @default.
- W2054410652 cites W2115813718 @default.
- W2054410652 cites W2950700057 @default.
- W2054410652 cites W2996904674 @default.
- W2054410652 cites W4238616604 @default.
- W2054410652 doi "https://doi.org/10.1002/kin.550260104" @default.
- W2054410652 hasPublicationYear "1994" @default.
- W2054410652 type Work @default.
- W2054410652 sameAs 2054410652 @default.
- W2054410652 citedByCount "9" @default.
- W2054410652 countsByYear W20544106522019 @default.
- W2054410652 crossrefType "journal-article" @default.
- W2054410652 hasAuthorship W2054410652A5026853625 @default.
- W2054410652 hasAuthorship W2054410652A5044671083 @default.
- W2054410652 hasAuthorship W2054410652A5060748049 @default.
- W2054410652 hasConcept C121332964 @default.
- W2054410652 hasConcept C147789679 @default.
- W2054410652 hasConcept C16951817 @default.
- W2054410652 hasConcept C174038435 @default.
- W2054410652 hasConcept C178790620 @default.
- W2054410652 hasConcept C184779094 @default.
- W2054410652 hasConcept C185592680 @default.
- W2054410652 hasConcept C193999330 @default.
- W2054410652 hasConcept C3020013744 @default.
- W2054410652 hasConcept C32909587 @default.
- W2054410652 hasConcept C35304006 @default.
- W2054410652 hasConcept C69523127 @default.
- W2054410652 hasConcept C75303097 @default.
- W2054410652 hasConcept C97355855 @default.
- W2054410652 hasConceptScore W2054410652C121332964 @default.
- W2054410652 hasConceptScore W2054410652C147789679 @default.
- W2054410652 hasConceptScore W2054410652C16951817 @default.
- W2054410652 hasConceptScore W2054410652C174038435 @default.
- W2054410652 hasConceptScore W2054410652C178790620 @default.
- W2054410652 hasConceptScore W2054410652C184779094 @default.
- W2054410652 hasConceptScore W2054410652C185592680 @default.
- W2054410652 hasConceptScore W2054410652C193999330 @default.
- W2054410652 hasConceptScore W2054410652C3020013744 @default.
- W2054410652 hasConceptScore W2054410652C32909587 @default.
- W2054410652 hasConceptScore W2054410652C35304006 @default.
- W2054410652 hasConceptScore W2054410652C69523127 @default.
- W2054410652 hasConceptScore W2054410652C75303097 @default.
- W2054410652 hasConceptScore W2054410652C97355855 @default.
- W2054410652 hasIssue "1" @default.
- W2054410652 hasLocation W20544106521 @default.
- W2054410652 hasOpenAccess W2054410652 @default.
- W2054410652 hasPrimaryLocation W20544106521 @default.
- W2054410652 hasRelatedWork W1656302123 @default.
- W2054410652 hasRelatedWork W2002907925 @default.
- W2054410652 hasRelatedWork W2023179885 @default.
- W2054410652 hasRelatedWork W2049396971 @default.
- W2054410652 hasRelatedWork W2054410652 @default.
- W2054410652 hasRelatedWork W2061357701 @default.
- W2054410652 hasRelatedWork W2069547509 @default.
- W2054410652 hasRelatedWork W2070670464 @default.
- W2054410652 hasRelatedWork W2236146198 @default.
- W2054410652 hasRelatedWork W3156421996 @default.
- W2054410652 hasVolume "26" @default.
- W2054410652 isParatext "false" @default.
- W2054410652 isRetracted "false" @default.