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Volumn 4, Issue 11, 1998, Pages 2366-2374

Mechanistic aspects of F+ transfer reactions: A model study in the gas phase

Author keywords

Ab initio calculations; Fluorine; Gas phase chemistry; Ion molecule reactions; Mass spectrometry

Indexed keywords

FLUORINE;

EID: 0031770614     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19981102)4:11<2366::AID-CHEM2366>3.0.CO;2-Z     Document Type: Article
Times cited : (24)

References (109)
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    • note
    • We assume that the uncertainty in the entropy term is negligible with respect to the enthalpy term.
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    • note
    • All the sationary points with connectivity similar to 4S located on the triplet B3LYP/6-31G(d) PES proved to be second-order saddle points, even when the larger 6-311 + G(d) basis set was used.
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    • See, for example, a) D. R. Yarkony, J. Phys. Chem. 1993, 97, 4407; b) M. J. Bearpark, M. A. Robb, H. B. Schlegel, Chem. Phys. Lett. 1994, 223, 269; c) C. Quiang, K. Morokuma, Chem. Phys. Lett. 1996, 263, 54.
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    • See, for example, a) D. R. Yarkony, J. Phys. Chem. 1993, 97, 4407; b) M. J. Bearpark, M. A. Robb, H. B. Schlegel, Chem. Phys. Lett. 1994, 223, 269; c) C. Quiang, K. Morokuma, Chem. Phys. Lett. 1996, 263, 54.
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    • See, for example, a) D. R. Yarkony, J. Phys. Chem. 1993, 97, 4407; b) M. J. Bearpark, M. A. Robb, H. B. Schlegel, Chem. Phys. Lett. 1994, 223, 269; c) C. Quiang, K. Morokuma, Chem. Phys. Lett. 1996, 263, 54.
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    • note
    • The absolute energies and corrections for the evaluation of the G2MS energies of TSS are as follows (in Hartree): CCSD(T)/6-31G(d) = -366.30769, Δ(MP2) = -0.37661, HLC = -0.08358. ZPE = 0.01561, G2MS (0 K) = -366.75227, G2MS (298.15 K) = -366.74805.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.