Quasi-Classical Trajectory Calculations of Reaction Stereodynamics of H+OH( v = 0, j = 0)→H2+O(3 P )
ZHAO Li1, SUN Ping2, LIU Chao-Zhuo1*
1School of Science, China University of Petroleum (East China), Dongying 257061 2School of environmental science, Dalian Jiaotong University, Dalian 116028
Quasi-Classical Trajectory Calculations of Reaction Stereodynamics of H+OH( v = 0, j = 0)→H2+O(3 P )
ZHAO Li1, SUN Ping2, LIU Chao-Zhuo1*
1School of Science, China University of Petroleum (East China), Dongying 257061 2School of environmental science, Dalian Jiaotong University, Dalian 116028
摘要In order to study the vector properties, especially the correlation between the reagents and the products, of the title reaction, the quasi-classical trajectory calculations on the 3A' and 3A" potential energy surfaces (PESs) have been performed. The results indicate that the product rotational angular momentum j' is aligned and oriented perpendicular to the scattering plane on both PESs. The rotational polarization behaviors of the product H2 with different collision energies are shown for the two PESs. The alignment effect tends to become weaker with the increasing collision energy. The product H2 mainly tends to the backward scattering on the two PESs at low collision energy. However, there exists a switch from backward scattering to the sideways one on the 3A" PES with increasing collision energy. The differences are reasonably explained with the characteristics of the two PESs.
Abstract：In order to study the vector properties, especially the correlation between the reagents and the products, of the title reaction, the quasi-classical trajectory calculations on the 3A' and 3A" potential energy surfaces (PESs) have been performed. The results indicate that the product rotational angular momentum j' is aligned and oriented perpendicular to the scattering plane on both PESs. The rotational polarization behaviors of the product H2 with different collision energies are shown for the two PESs. The alignment effect tends to become weaker with the increasing collision energy. The product H2 mainly tends to the backward scattering on the two PESs at low collision energy. However, there exists a switch from backward scattering to the sideways one on the 3A" PES with increasing collision energy. The differences are reasonably explained with the characteristics of the two PESs.
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2011, Vol. 28 
