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Theoretical Studies of PCl3/H2 Gas Chromatography Mechanism |
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| Authors: | WANG Yan-Li MA Lin SUN Ren-An |
| Affiliation: | College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, Liaoning 116029, China |
| Abstract: | Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G** basis set, and single point energy was computed at the QCISD(T)/ 6-311G** level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate (IRC), and the major reaction and competing reaction paths of PCl3/H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCl. |
| Keywords: | density functional theory PCl3/H2 reaction mechanism theory research Studies Theoretical Mechanism phosphor comparing active energy barrier major paths analyzing unique vibration modes transition state intrinsic coordinate level single computed QCISD basis |
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