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Volumn 123, Issue 11, 2005, Pages

Electron attachment and detachment, and the electron affinities of C 5 F 5 N and C 5 H F 4 N

Author keywords

[No Author keywords available]

Indexed keywords

DETACHMENT RATE; ELECTRON AFFINITIES; ELECTRON ATTACHMENTS; THERMAL ELECTRON DETACHMENT;

EID: 77249092264     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2032967     Document Type: Article
Times cited : (5)

References (24)
  • 2
    • 2342564512 scopus 로고    scopus 로고
    • T. M. Miller, J. F. Friedman, and A. A. Viggiano, J. Chem. Phys. 120, 7024 (2004). There is a misprint in Table of this paper: the C-F bond lengths in c- C4 F8- are all 1.410 Å for the G3(MP2) method, which uses a MP2 (Full) 6-31G (d) geometry optimization. Also, the typical concentration of c- C4 F8 vapor in the flow tube was misstated; it should read 4 ppmv.
    • (2004) J. Chem. Phys. , vol.120 , pp. 7024
    • Miller, T.M.1    Friedman, J.F.2    Viggiano, A.A.3
  • 5
    • 23544468446 scopus 로고    scopus 로고
    • 85th ed., edited by D. R.Lide (CRC, Boca Raton, FL
    • Handbook of Chemistry and Physics, 85th ed., edited by, D. R. Lide, (CRC, Boca Raton, FL, 2004), Sec. 9, pp. 45-51.
    • (2004) Handbook of Chemistry and Physics , pp. 45-51
  • 11
    • 0002792399 scopus 로고
    • C. E. Klots, Chem. Phys. Lett. 38, 61 (1976). Polarizabilities were taken from the B3LYP6-311++G (3df,2p) calculations described in Sec.: 9.9 Å3 (C5 F5 N) and 9.8 Å3 (C5 H F4 N), yielding electron capture (maximum) rate constants of 3.3× 10-7 cm-3 s-1 in both cases.
    • (1976) Chem. Phys. Lett. , vol.38 , pp. 61
    • Klots, C.E.1
  • 14
    • 25444477768 scopus 로고    scopus 로고
    • Revision C.02, Gaussian, Inc., Wallingford, CT
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
    • (2004)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 16
    • 2842565972 scopus 로고    scopus 로고
    • J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16533 (1993); K. Burke, J. P. Perdew, and Y. Wang, in Electron Density Functional Theory: Recent Progress and New Directions, edited by, J. F. Dobson, G. Vignale, and, M. P. Das, (Plenum, New York, 1998).
    • (1993) Phys. Rev. B , vol.54 , pp. 16533
    • Perdew, J.P.1    Burke, K.2    Wang, Y.3
  • 20
    • 0001586585 scopus 로고    scopus 로고
    • The original G3(MP2) method [L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999)] was attempted but its initial stages yielded Hartree-Fock (HF) wave functions that did not seem to correspond to ground states for some of the molecules of interest, apparently because of the lack of electron correlation contributions with the HF approach; it proved easier to divert to the equally accurate G3(MP2)//B3LYP method rather than addressing the HF issue.
    • (1999) J. Chem. Phys. , vol.110 , pp. 4703
    • Curtiss, L.A.1    Redfern, P.C.2    Raghavachari, K.3    Rassolov, V.4    Pople, J.A.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.