Time‐dependent quantum study of  H ( 2  S ) +  FO ( 2 Π) →  OH ( 2 Π) +  F ( 2  P ) reaction on the 1 3  A ′ and 1 3  A ″ states | Zendy

Gogtas Fahrettin | Zendy; Tutuk Rukiye | Zendy; Kurban Mustafa | Zendy

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Time‐dependent quantum study of H ( 2 S ) + FO ( 2 Π) → OH ( 2 Π) + F ( 2 P ) reaction on the 1 3 A ′ and 1 3 A ″ states

Author(s) -

Gogtas Fahrettin,

Tutuk Rukiye,

Kurban Mustafa

Publication year - 2010

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.21555

Subject(s) - adiabatic process , reaction rate constant , chemistry , potential energy surface , wave packet , total angular momentum quantum number , angular momentum , quantum , state (computer science) , reaction rate , atomic physics , thermodynamics , computational chemistry , quantum mechanics , physics , mathematics , molecule , kinetics , biochemistry , organic chemistry , algorithm , catalysis

The dynamics of the H ( 2 S ) + FO ( 2 Π) → OH ( 2 Π) + F ( 2 P ) reaction on the adiabatic potential energy surface of the 1 3 A ′ and 1 3 A ″ states is investigated. The initial state selected reaction probabilities for total angular momentum J = 0 have been calculated by using the quantum mechanical real wave packet method. The integral cross sections and initial state selected reaction rate constants have been obtained from the corresponding J = 0 reaction probabilities by means of the simple J ‐Shifting technique. The initial state‐selected reaction probabilities and reaction cross section do not manifest any sharp oscillations and the initial state selected reaction rate constants are sensitive to the temperature. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010

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