Potential Energy Surfaces and Potential Energy Well of Reaction NO3-+Cl2→ClONO2+Cl-

Chem. J. Chinese Universities

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Potential Energy Surfaces and Potential Energy Well of Reaction NO₃^-+Cl²→ClONO₂+Cl^-

CHI Shao-Ming^1,2, WANG Ning¹, MA Li-Ying¹, FANG Fang², TIAN Guo-Cai², LI Guo-Bao², XU Si-Chuan¹*

1. Key Lab of Medicinal Chemistry for Natural Resource of Education Ministry, College of Chemical Science and Technology, Lab on the Origin of Life, Yunnan University, Kunming 650091, China;
2. College of Chemistry and Chemical Engineering, Yunnan Normal University, Kunming 650092, China

Received:2007-06-14 Revised:1900-01-01 Online:2008-06-10 Published:2008-06-10
Contact: XU Si-Chuan

Abstract

Abstract: The reaction potential surfaces(PESes) for the ion-molecule reaction of NO₃^-+Cl₂ → ClONO₂+Cl^- were calculated at the B3LYP/6-311+G(d) level in the mode of three dimensions. Three original three-dimensional PESes prove that in the reaction there are no transition state and energy barrier, but there exists a potential energy well. The depth of the potential energy well is -55.0 kJ/mol(relative to NO₃^- and Cl₂ completely be separated) calculated with CCSD(T)/6-311+G(d)// B3LYP/6-311+G(d). At the bottom of the well, there is a compound called Potential Well Compound(PWC), existing stably with the help of the well. The calculated theoretical infrared spectra predict that the PWC would be examined in low temperature infrared spectra. Our work shows that at low temperatures(~180 K) the reaction is dominated by its thermal dynamics. When the temperature going up, the PWC decomposes through reaction of(O₂NOClCl)^- → NO₃^-+Cl₂, dominated by its chemical dynamics. Our study indicates that ClONO₂ with Cl^- cannot produce Cl₂ at low temperatures in the gas-phase reaction.

Key words: Chlorine nitrate, Potential energy surface, Potential energy well, Potential well compound, Chemical dynamics

CLC Number:

O641

TrendMD:

CHI Shao-Ming^1,2, WANG Ning¹, MA Li-Ying¹, FANG Fang², TIAN Guo-Cai², LI Guo-Bao², XU Si-Chuan¹*. Potential Energy Surfaces and Potential Energy Well of Reaction NO₃^-+Cl²→ClONO₂+Cl^-[J]. Chem. J. Chinese Universities, doi: .

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Potential Energy Surfaces and Potential Energy Well of Reaction NO₃^-+Cl²→ClONO₂+Cl^-

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