A modified potential energy surface for the C2H+H2↔C2H2+H reaction and a theoretical study on its rate constants

Ju, Li Ping; Xie, Ting; Zhang, Xin; Han, Kai

doi:10.1016/j.cplett.2005.05.008

Chemical Physics Letters

2005

DOI: 10.1016/j.cplett.2005.05.008

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A modified potential energy surface for the C2H+H2↔C2H2+H reaction and a theoretical study on its rate constants

Li Ping Ju

Ting Xie

Xin Zhang

et al.

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Cited by 12 publications

References 30 publications

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Kinetic isotope effects for the H₂ + C₂H ↔ C₂H₂ + H reaction based on the ab initio calculations and a global potential energy surface

Wang

2010

Int J of Chemical Kinetics

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In the present paper, kinetic isotope effects of the title reaction are studied with canonical variational transition state theory on the modified Wang Bowman (MWB) potential energy surface (PES) (Chem Phys Lett 2005, 409, 249) and the ab initio calculations at the quadratic configuration interaction (QCISD (T, full))/aug-cc-pVTZ//QCISD (full)/cc-pVTZ level. The calculated rate constants for the isotopic variants of this title reaction on the MWB PES have good agreement with those of the present ab initio calculations over the temperature range of 20-5000 K for the forward reactions and 800-5000 K for the reverse reactions, respectively. In particular, the forward rate constants for the title reaction and its isotopically substituted reactions have negative temperature dependences at about 40 K. Rate expressions are presented for all the studied reactions. C

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Kinetic isotope effects for the H₂ + C₂H ↔ C₂H₂ + H reaction based on the ab initio calculations and a global potential energy surface

Wang

2010

Int J of Chemical Kinetics

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F/Cl + C2H2 reactions: Are the addition and hydrogen abstraction direct processes?

Geng

Huang

et al. 2006

Chemical Physics

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Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2+C2H

Wang

Huo

2010

Chemical Physics Letters

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A modified potential energy surface for the C2H+H2↔C2H2+H reaction and a theoretical study on its rate constants

Cited by 12 publications

References 30 publications

Kinetic isotope effects for the H₂ + C₂H ↔ C₂H₂ + H reaction based on the ab initio calculations and a global potential energy surface

Kinetic isotope effects for the H₂ + C₂H ↔ C₂H₂ + H reaction based on the ab initio calculations and a global potential energy surface

F/Cl + C2H2 reactions: Are the addition and hydrogen abstraction direct processes?

Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2+C2H

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A modified potential energy surface for the C2H+H2↔C2H2+H reaction and a theoretical study on its rate constants

Cited by 12 publications

References 30 publications

Kinetic isotope effects for the H2 + C2H ↔ C2H2 + H reaction based on the ab initio calculations and a global potential energy surface

Kinetic isotope effects for the H2 + C2H ↔ C2H2 + H reaction based on the ab initio calculations and a global potential energy surface

F/Cl + C2H2 reactions: Are the addition and hydrogen abstraction direct processes?

Eight-dimensional, quantum reaction dynamics, study of the isotopic reaction D2+C2H

Contact Info

Product

Resources

About

Kinetic isotope effects for the H₂ + C₂H ↔ C₂H₂ + H reaction based on the ab initio calculations and a global potential energy surface

Kinetic isotope effects for the H₂ + C₂H ↔ C₂H₂ + H reaction based on the ab initio calculations and a global potential energy surface