Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H<SUB>2</SUB>O

LUO Zhong-hui; HE Bin; NIU Li-bo; YIN Wu-lin

doi:10.7538/yzk.2010.44.suppl.0080

期刊创办：钱三强

刊名题字：郭沫若

LUO Zhong-hui, HE Bin, NIU Li-bo, YIN Wu-lin. Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H2O[J]. Atomic Energy Science and Technology, 2010, 44(增刊): 80-84. DOI: 10.7538/yzk.2010.44.suppl.0080

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LUO Zhong-hui, HE Bin, NIU Li-bo, YIN Wu-lin. Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H2O[J]. Atomic Energy Science and Technology, 2010, 44(增刊): 80-84. DOI: 10.7538/yzk.2010.44.suppl.0080

Citation:

LUO Zhong-hui, HE Bin, NIU Li-bo, YIN Wu-lin. Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H2O[J]. Atomic Energy Science and Technology, 2010, 44(增刊): 80-84. DOI: 10.7538/yzk.2010.44.suppl.0080

Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H₂O

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The reaction of LiD with H2O was investigated by disturbation theory at the MP2/6-311G(d) level. Two channels were identified: LiD+H2O→LiOH+HD (R1); LiD+H2O→LiOD+H2 (R2). The energy barriers are 9.31 and 195.08 kJ/mol, the rate constants are 1.88×1010 and 3.74×10－26 (mol•dm－3)－1•s－1 for R1 and R2, respectively.

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Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H2O

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Theoretical Study on Mechanism and Kinetics for Reaction of LiD With H₂O