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不是很明白下面这段话，哪位阔以帮下忙 Follwing our previous work, a set of meta- and para-monosubstituted benzene seleninic derivatives was investigated systematically in this contribution. First, a full structure optimization for all the systems was carried out using the popular hybrid exchange-correlation energy density functional, B3LYP, which consists of the Becke's three-paramaterized exchange energy density functional[27] and the Lee-Yang-Parr correlation energy functional[28]. For both core and shell electrons, the standard Pople's basis set of split-valence triple-zeta plus (d,p)-type polarization and diffusion functions, 6-311G+(d,p), was adopted. As the conventional thermodynamic cycle (see schemes 2 & 3 for details) will be employed to acquire the pKa data, which entails the Gibbs free energy calculation of the anions either in gas or aqueous phase , in this sense, it is indispensable to take the diffusion function into account to achieve the presupposed convergence. After the full geometry optimization, a single-point frequency calculation for each of the systems was conducted to verify that the optimized geometry was indeed a minimum (i.e., with no imaginary frequency) on the potential energy surface. In cases, where there were multiple low-energy conformations, geometry optimizations were performed on systematically varied starting geometries and we took those with the lowest energy conformations. 谢谢，金币不够阔以追加撒  |
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谢谢碧落姐 3楼2012-12-27 09:32:00
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