Matches in SemOpenAlex for { <https://semopenalex.org/work/W1497102745> ?p ?o ?g. }
Showing items 1 to 100 of
100
with 100 items per page.
- W1497102745 endingPage "2745" @default.
- W1497102745 startingPage "2736" @default.
- W1497102745 abstract "The potential energy surfaces of the three lowest electronic triplet states of CO2 which lead to O(3P)+CO(1Σ+), 3A′, 1 3A″, and 2 3A″, have been computed at the completeactive-space-self-consistent-field plus second-order perturbation theory (CASSCF-MP2) level with a modest 631+G(d) basis. Potential energy surfaces are fit with a global functional form. The 3A′ state has a well 0.9 eV deep and the 1 3A″ state has a 0.2 eV well with respect to the O(3P)+CO(1Σ+) dissociation threshold. The 3A′ and 1 3A″ states are both bent at their minima and have a barrier at 0.2 eV and 0.3 eV above threshold, respectively. The 2 3A″ state is mostly repulsive, and has a saddle at C2v geometries. We have run classical trajectory calculations for O(3P)+CO(1Σ+) collisions using these surfaces. Results agree well with available vibrational relaxation and oxygen atom exchange measurements except at low temperature. Comparisons are also made with measured vibrational excitation cross sections and infrared emission spectra of the nascent CO products at 3.4 eV collision energy. These results show a high degree of vibrational and rotational excitation with a nearly statistical population which is evident in a distinct spectral “bandhead” signature. Analysis of the trajectories show that almost all collisions which lead to oxygen atom exchange and/or vibrational energy transfer occur when the O(3P) approaches the CO at OCO angles between 80° and 140°, passes over the barrier and through the wells of the 3A′ and 1 3A″ states, and interacts with the repulsive wall of the carbon end of the CO nearly perpendicular to the CO bond." @default.
- W1497102745 created "2016-06-24" @default.
- W1497102745 creator A5041614224 @default.
- W1497102745 creator A5077926912 @default.
- W1497102745 date "2000-02-08" @default.
- W1497102745 modified "2023-10-14" @default.
- W1497102745 title "Electronic structure and dynamics of O(3P)+CO(1Σ+) collisions" @default.
- W1497102745 cites W1977307803 @default.
- W1497102745 cites W2003448792 @default.
- W1497102745 cites W2011220978 @default.
- W1497102745 cites W2011534799 @default.
- W1497102745 cites W2022209150 @default.
- W1497102745 cites W2022950330 @default.
- W1497102745 cites W2028024550 @default.
- W1497102745 cites W2042721243 @default.
- W1497102745 cites W2046522617 @default.
- W1497102745 cites W2048044991 @default.
- W1497102745 cites W2051852080 @default.
- W1497102745 cites W2051947366 @default.
- W1497102745 cites W2058443670 @default.
- W1497102745 cites W2059167945 @default.
- W1497102745 cites W2074824070 @default.
- W1497102745 cites W2085332106 @default.
- W1497102745 cites W2087070363 @default.
- W1497102745 cites W2087275245 @default.
- W1497102745 cites W2087849212 @default.
- W1497102745 cites W2105630045 @default.
- W1497102745 cites W2114662237 @default.
- W1497102745 cites W2126337116 @default.
- W1497102745 cites W4242040324 @default.
- W1497102745 cites W4245721433 @default.
- W1497102745 doi "https://doi.org/10.1063/1.480847" @default.
- W1497102745 hasPublicationYear "2000" @default.
- W1497102745 type Work @default.
- W1497102745 sameAs 1497102745 @default.
- W1497102745 citedByCount "27" @default.
- W1497102745 countsByYear W14971027452012 @default.
- W1497102745 countsByYear W14971027452013 @default.
- W1497102745 countsByYear W14971027452014 @default.
- W1497102745 countsByYear W14971027452018 @default.
- W1497102745 countsByYear W14971027452020 @default.
- W1497102745 countsByYear W14971027452021 @default.
- W1497102745 countsByYear W14971027452022 @default.
- W1497102745 crossrefType "journal-article" @default.
- W1497102745 hasAuthorship W1497102745A5041614224 @default.
- W1497102745 hasAuthorship W1497102745A5077926912 @default.
- W1497102745 hasBestOaLocation W14971027451 @default.
- W1497102745 hasConcept C102931765 @default.
- W1497102745 hasConcept C121332964 @default.
- W1497102745 hasConcept C138211643 @default.
- W1497102745 hasConcept C144024400 @default.
- W1497102745 hasConcept C147789679 @default.
- W1497102745 hasConcept C149923435 @default.
- W1497102745 hasConcept C178790620 @default.
- W1497102745 hasConcept C181500209 @default.
- W1497102745 hasConcept C184779094 @default.
- W1497102745 hasConcept C185592680 @default.
- W1497102745 hasConcept C2908647359 @default.
- W1497102745 hasConcept C41999313 @default.
- W1497102745 hasConcept C62520636 @default.
- W1497102745 hasConcept C83581075 @default.
- W1497102745 hasConcept C84551667 @default.
- W1497102745 hasConcept C84662259 @default.
- W1497102745 hasConceptScore W1497102745C102931765 @default.
- W1497102745 hasConceptScore W1497102745C121332964 @default.
- W1497102745 hasConceptScore W1497102745C138211643 @default.
- W1497102745 hasConceptScore W1497102745C144024400 @default.
- W1497102745 hasConceptScore W1497102745C147789679 @default.
- W1497102745 hasConceptScore W1497102745C149923435 @default.
- W1497102745 hasConceptScore W1497102745C178790620 @default.
- W1497102745 hasConceptScore W1497102745C181500209 @default.
- W1497102745 hasConceptScore W1497102745C184779094 @default.
- W1497102745 hasConceptScore W1497102745C185592680 @default.
- W1497102745 hasConceptScore W1497102745C2908647359 @default.
- W1497102745 hasConceptScore W1497102745C41999313 @default.
- W1497102745 hasConceptScore W1497102745C62520636 @default.
- W1497102745 hasConceptScore W1497102745C83581075 @default.
- W1497102745 hasConceptScore W1497102745C84551667 @default.
- W1497102745 hasConceptScore W1497102745C84662259 @default.
- W1497102745 hasIssue "6" @default.
- W1497102745 hasLocation W14971027451 @default.
- W1497102745 hasOpenAccess W1497102745 @default.
- W1497102745 hasPrimaryLocation W14971027451 @default.
- W1497102745 hasRelatedWork W1599991870 @default.
- W1497102745 hasRelatedWork W1638907869 @default.
- W1497102745 hasRelatedWork W1970839936 @default.
- W1497102745 hasRelatedWork W1997086491 @default.
- W1497102745 hasRelatedWork W2000535522 @default.
- W1497102745 hasRelatedWork W2002610046 @default.
- W1497102745 hasRelatedWork W2049026927 @default.
- W1497102745 hasRelatedWork W2055578639 @default.
- W1497102745 hasRelatedWork W2087159315 @default.
- W1497102745 hasRelatedWork W3021045578 @default.
- W1497102745 hasVolume "112" @default.
- W1497102745 isParatext "false" @default.
- W1497102745 isRetracted "false" @default.
- W1497102745 magId "1497102745" @default.
- W1497102745 workType "article" @default.