Wang Zunyao, Xiao Heming. A Study on the Mechanism and Rate of the Reaction (Cl + HBr →HCl + Br and Cl + HBr →BrCl + H) with Density Functional Theory (DFT)[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 297-302. doi: 10.1088/1674-0068/14/3/297-302
Citation: Wang Zunyao, Xiao Heming. A Study on the Mechanism and Rate of the Reaction (Cl + HBr →HCl + Br and Cl + HBr →BrCl + H) with Density Functional Theory (DFT)[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 297-302. doi: 10.1088/1674-0068/14/3/297-302

A Study on the Mechanism and Rate of the Reaction (Cl + HBr →HCl + Br and Cl + HBr →BrCl + H) with Density Functional Theory (DFT)

doi: 10.1088/1674-0068/14/3/297-302
  • Received Date: 2000-07-07
  • The mechanism of the reactions Cl +HBr→HCl+Br and Cl+HBr→BrCl+H were investigated by density functional theory (DFT) at B3LYP/6-311G** level. All the transition states of reactions are validated by vibrational analysis. The rate constants of reaction from 50 to 1500K ware obtained by means of absolutely reaction rate theory using the acquired reaction activate energies and the partition functions of transition state and reactant complex in different temperatures.
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A Study on the Mechanism and Rate of the Reaction (Cl + HBr →HCl + Br and Cl + HBr →BrCl + H) with Density Functional Theory (DFT)

doi: 10.1088/1674-0068/14/3/297-302

Abstract: The mechanism of the reactions Cl +HBr→HCl+Br and Cl+HBr→BrCl+H were investigated by density functional theory (DFT) at B3LYP/6-311G** level. All the transition states of reactions are validated by vibrational analysis. The rate constants of reaction from 50 to 1500K ware obtained by means of absolutely reaction rate theory using the acquired reaction activate energies and the partition functions of transition state and reactant complex in different temperatures.

Wang Zunyao, Xiao Heming. A Study on the Mechanism and Rate of the Reaction (Cl + HBr →HCl + Br and Cl + HBr →BrCl + H) with Density Functional Theory (DFT)[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 297-302. doi: 10.1088/1674-0068/14/3/297-302
Citation: Wang Zunyao, Xiao Heming. A Study on the Mechanism and Rate of the Reaction (Cl + HBr →HCl + Br and Cl + HBr →BrCl + H) with Density Functional Theory (DFT)[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 297-302. doi: 10.1088/1674-0068/14/3/297-302

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