A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4.

Ellerbrock R, Manthe U, Palma J (2019)
Journal of physical chemistry A 123(33): 7237-7245.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
We evaluated the accuracy of the J-shifting approximation to estimate reactant state-selected cross sections for the F+CH4 HF+CH3 and F+CHD3 HF+CD3/DF+CHD2 reactions. In particular, we analyzed how the rotational state of methane influences the quality of the approximation. The systems were considered in full dimensionality. Since full-quantum scattering calculations are still unfeasible for these reactions, we employed quasi-classical trajectories (QCT) to calculate the cross sections. The characteristics of the Born-Oppenheimer potential energy surface of these reactions pose a great challenge to the assumptions of the J-shifting approach. In spite of this, we found that it performs well for both reactions if the methane molecule is in the rotational ground state. However, when methane is rotationally excited, the approach affords good results for the F+CH4 system but clearly fails for F+CHD3. The reasons for this failure will be discussed, and a simple procedure to recover good estimators for the cross sections from J = 0 calculations will be introduced.
Erscheinungsjahr
2019
Zeitschriftentitel
Journal of physical chemistry A
Band
123
Ausgabe
33
Seite(n)
7237-7245
eISSN
1520-5215
Page URI
https://pub.uni-bielefeld.de/record/2936904

Zitieren

Ellerbrock R, Manthe U, Palma J. A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. Journal of physical chemistry A. 2019;123(33):7237-7245.
Ellerbrock, R., Manthe, U., & Palma, J. (2019). A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. Journal of physical chemistry A, 123(33), 7237-7245. doi:10.1021/acs.jpca.9b06060
Ellerbrock, R., Manthe, U., and Palma, J. (2019). A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. Journal of physical chemistry A 123, 7237-7245.
Ellerbrock, R., Manthe, U., & Palma, J., 2019. A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. Journal of physical chemistry A, 123(33), p 7237-7245.
R. Ellerbrock, U. Manthe, and J. Palma, “A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4.”, Journal of physical chemistry A, vol. 123, 2019, pp. 7237-7245.
Ellerbrock, R., Manthe, U., Palma, J.: A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4. Journal of physical chemistry A. 123, 7237-7245 (2019).
Ellerbrock, Roman, Manthe, Uwe, and Palma, Juliana. “A Quasi-Classical Evaluation of the J-Shifting Approximation for the Reactive Cross Sections of F + CHD3 and F + CH4.”. Journal of physical chemistry A 123.33 (2019): 7237-7245.

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