Ru-Jiao Li

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The proton transfer in NH(3)-HCl by only one molecule of catalyst was studied by using the MP2 method with the large 6-311++G(2d,2p) basis set. The 18 structures are obtained for the smallest units, NH(3)-HCl-A trimers, for which the proton transfer maybe occurred. The final results show that the proton transfers have occurred in the 15 cyclic shape(More)
This work predicts the extraordinary hyperpolarizability of inorganic clusters: two water trimer anions. The first hyperpolarizabilities of (H2O-)(3) are considerable, beta(0)=1.715 x 10(7) a.u. for configuration A and beta(0)=1.129 x 10(7) a.u. for configuration B at MP2/d-aug-cc-pVDZ+x level. The first hyperpolarizabilities of (H2O-)(3) (configuration A)(More)
By the counterpoise-correlated potential energy surface method (interaction energy optimization), the structure of the pi H-bond complex FH cdots, three dots, centered FH . . . C4H4 . . . HF has been obtained at the second-order Møller-Plesset perturbation theory (MP2/aug-cc-pVDZ) level. Intermolecular interaction energy of the complex is calculated to be(More)
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