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Volumn 127, Issue 5, 2007, Pages

Ab initio study of the reaction of propionyl (C2 H5 CO) radical with oxygen (O2)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; CARBON MONOXIDE; CHEMICAL ACTIVATION; HELIUM;

EID: 34547690917     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2756538     Document Type: Article
Times cited : (68)

References (37)
  • 20
    • 36449001370 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.465990
    • P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.465990 99, 5219 (1993); P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 112, 3106 (E) (2000).
    • (1993) J. Chem. Phys. , vol.99 , pp. 5219
    • Knowles, P.J.1    Hampel, C.2    Werner, H.-J.3
  • 21
    • 36449001370 scopus 로고    scopus 로고
    • P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.465990 99, 5219 (1993); P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 112, 3106 (E) (2000).
    • (2000) J. Chem. Phys. , vol.112 , pp. 3106
    • Knowles, P.J.1    Hampel, C.2    Werner, H.-J.3
  • 27
    • 34547697875 scopus 로고    scopus 로고
    • E-JCPSA6-127-016729 for the supporting information. (The CCSD/cc-pVDZ optimized geometrical coordinates for the species in Fig. are listed in Table S1. The MP26-311G (d,p) calculated vibrational frequencies for each species are listed in Table S2. Figure S1 shows the comparison of the calculated geometries with the experimental data. Figure S2 shows the MP26-31+G (d) calculated intermolecular interaction energy between the propionylperoxy radical and the helium bath gas. Note S1 gives the detailed formulas for the multichannel RRKM theory calculation in Sec.) This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage
    • See EPAPS Document No. E-JCPSA6-127-016729 for the supporting information. (The CCSD/cc-pVDZ optimized geometrical coordinates for the species in Fig. are listed in Table S1. The MP26-311G (d,p) calculated vibrational frequencies for each species are listed in Table S2. Figure S1 shows the comparison of the calculated geometries with the experimental data. Figure S2 shows the MP26-31+G (d) calculated intermolecular interaction energy between the propionylperoxy radical and the helium bath gas. Note S1 gives the detailed formulas for the multichannel RRKM theory calculation in Sec..) This document can be reached through a direct link in the online article's HTML reference section or (http://www.aip.org/pubservs/epaps.html).
  • 28
    • 13444257925 scopus 로고    scopus 로고
    • 0022-3654
    • The heats of formation (Δ Hf, kcalmol), H O2, 3.2±0.5; OH, 8.9; CO, -26.4; C O2, -94.1; Β -propiolactone, -67.6; C2 H5 O, 0±2; and C2 H5 O2, -6.6±2.4, are taken from the NIST Thermodynamics Tables, C2 H5 CO, -7.6±1 is taken from J. P. Kercher, E. A. Fogleman, H. Koizumi, B. Sztaray, and T. Baer, J. Phys. Chem. 0022-3654 109, 939 (2005); C H3 CHCO, -16±1 taken from H. K. Ervasti, P. C. Burgers, and P. J. A. Ruttink, Eur. J. Mass Spectrom. 10, 791 (2004).
    • (2005) J. Phys. Chem. , vol.109 , pp. 939
    • Kercher, J.P.1    Fogleman, E.A.2    Koizumi, H.3    Sztaray, B.4    Baer, T.5
  • 29
    • 17444417790 scopus 로고    scopus 로고
    • The heats of formation (Δ Hf, kcalmol), H O2, 3.2±0.5; OH, 8.9; CO, -26.4; C O2, -94.1; Β -propiolactone, -67.6; C2 H5 O, 0±2; and C2 H5 O2, -6.6±2.4, are taken from the NIST Thermodynamics Tables, C2 H5 CO, -7.6±1 is taken from J. P. Kercher, E. A. Fogleman, H. Koizumi, B. Sztaray, and T. Baer, J. Phys. Chem. 0022-3654 109, 939 (2005); C H3 CHCO, -16±1 taken from H. K. Ervasti, P. C. Burgers, and P. J. A. Ruttink, Eur. J. Mass Spectrom. 10, 791 (2004).
    • (2004) Eur. J. Mass Spectrom. , vol.10 , pp. 791
    • Ervasti, H.K.1    Burgers, P.C.2    Ruttink, P.J.A.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.