A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering

Zhao B, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(14): 144104.

Download
Es wurde kein Volltext hochgeladen. Nur Publikationsnachweis!
Zeitschriftenaufsatz | Veröffentlicht | Englisch
Autor
;
Abstract / Bemerkung
A transition-state based rotational sudden (TSRS) approximation for the calculation of differential and integral cross sections is introduced. The TSRS approach only requires data obtained from reactive scattering calculations for the vanishing total angular momentum (J = 0). It is derived within the quantum transition state framework and can be viewed as a generalization and improvement of existing J-shifting schemes. The TSRS approach assumes a sudden decay of the activated complex and separability of the overall rotation and motion in the internal coordinates. Depending on the choice of the body fixed frame, different variants of the TSRS can be derived. The TSRS approach is applied to the calculation of integral cross sections of various isotopomers of the H2O + H -> H-2 + OH reaction, the reverse reaction H-2 + OH -> H2O + H, and the H2O + Cl -> HCl + OH reaction. Comparison with accurate close-coupling calculations and established approximate schemes shows that a scattering frame based TSRS approximation yields more accurate results than the centrifugal sudden approximation and standard J-shifting for the H2O + H -> H-2 + OH reaction and all isotopomers studied. For the H-2 + OH -> H2O + H and the H2O + Cl -> HCl + OH reactions, the TSRS results as well as the results of the other approximate schemes agree well with the exact ones. The findings are rationalized by an analysis of the different contributions to the moment of inertia matrix at the transition state geometry. Published by AIP Publishing.
Erscheinungsjahr
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
147
Zeitschriftennummer
14
Artikelnummer
144104
ISSN
eISSN
PUB-ID

Zitieren

Zhao B, Manthe U. A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 2017;147(14): 144104.
Zhao, B., & Manthe, U. (2017). A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 147(14), 144104. doi:10.1063/1.5003226
Zhao, B., and Manthe, U. (2017). A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS 147:144104.
Zhao, B., & Manthe, U., 2017. A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 147(14): 144104.
B. Zhao and U. Manthe, “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 144104.
Zhao, B., Manthe, U.: A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS. 147, : 144104 (2017).
Zhao, Bin, and Manthe, Uwe. “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 147.14 (2017): 144104.

1 Zitation in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Natural reaction channels in H + CHD3 → H2 + CD3.
Ellerbrock R, Mantheuwe U., Faraday Discuss (), 2018
PMID: 30226505

59 References

Daten bereitgestellt von Europe PubMed Central.

Experimental and theoretical differential cross sections for a four-atom reaction: HD + OH → H₂O + D.
Xiao C, Xu X, Liu S, Wang T, Dong W, Yang T, Sun Z, Dai D, Xu X, Zhang DH, Yang X., Science 333(6041), 2011
PMID: 21778397
The dynamics of the D2 + OH --> HOD + D reaction: a combined theoretical and experimental study.
Liu S, Xiao C, Wang T, Chen J, Yang T, Xu X, Zhang DH, Yang X., Faraday Discuss. 157(), 2012
PMID: 23230766
Loss of Memory in H + CH4 → H2 + CH3 State-to-State Reactive Scattering.
Welsch R, Manthe U., J Phys Chem Lett 6(3), 2015
PMID: 26261943
Mode specificity in the HF + OH → F + H2O reaction.
Song H, Li J, Guo H., J Chem Phys 141(16), 2014
PMID: 25362308

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Accuracy of the centrifugal sudden approximation in the H + CHD₃ → H₂ + CD₃ reaction.
Zhang Z, Chen J, Liu S, Zhang DH., J Chem Phys 140(22), 2014
PMID: 24929385

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
Insights into the bond-selective reaction of Cl + HOD(n(OH)) → HCl + OD.
Li J, Song H, Guo H., Phys Chem Chem Phys 17(6), 2015
PMID: 25571941
Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction.
Liu R, Wang F, Jiang B, Czako G, Yang M, Liu K, Guo H., J Chem Phys 141(7), 2014
PMID: 25149789
Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H., J Chem Phys 144(17), 2016
PMID: 27155615

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
State-to-state reaction probabilities within the quantum transition state framework.
Welsch R, Huarte-Larranaga F, Manthe U., J Chem Phys 136(6), 2012
PMID: 22360179

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0

AUTHOR UNKNOWN, 0
A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O.
Zuo J, Zhao B, Guo H, Xie D., Phys Chem Chem Phys 19(15), 2017
PMID: 28327711

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Quellen

PMID: 29031274
PubMed | Europe PMC

Suchen in

Google Scholar