我们编写了THERMO程序可以用来计算液相中平动熵的计算，分子和空穴的的体积分别用IDSCRF和Bader半径来计算，从而计算出分子在XYZ三个方向上的平移距离，从而算出平移体积。通过一系列反应的测试而确立的这种算法的有效性, 主要研究的反应体系有：

(1) Y. Li and D.-C. Fang, DFT calculations on kinetic data for some [4+2] reactions in solution, Phys. Chem. Chem. Phys., 2014, 16, 152234–115230

(2) Y. Li and D.-C. Fang, Density Functional Theory Studies on the t-Butoxyl Radical Mediated Hydrogen Atom Transfer Reactions,Chem. J. Chin. Univ., 2015, 36, 1954–1960.

(3) L. Zhao, S.-J. Li and D.-C. Fang, A Theoretical Study of Ene Reactions in Solution: A Solution-Phase Translational Entropy Model, ChemPhysChem, 2015, 16, 3711–3718.

(4) L.-L. Han, S.-J. Li and D.-C. Fang, Theoretical estimation of kinetic parameters for nucleophilic substitution reactions in solution: an application of a solution translational entropy model, Phys. Chem. Chem. Phys., 2016, 18, 6182– 6190.

(5) S.-J. Li and D.-C. Fang, A DFT kinetic study on 1,3- dipolar cycloaddition reactions in solution, Phys. Chem. Chem. Phys., 2016, 18, 30815–30823.

具体的算法方面的工作待发表。

We have coded THERMO program to calculating the translational entropy in solution, in which the volumes of molecule and cavity could be calculated with IDSCRF and Bader radii, respectively. We have tested a series reactions with experimental vaules in the following: 

(1) Y. Li and D.-C. Fang, DFT calculations on kinetic data for some [4+2] reactions in solution, Phys. Chem. Chem. Phys., 2014, 16, 152234–115230

(2) Y. Li and D.-C. Fang, Density Functional Theory Studies on the t-Butoxyl Radical Mediated Hydrogen Atom Transfer Reactions,Chem. J. Chin. Univ., 2015, 36, 1954–1960.

(3) L. Zhao, S.-J. Li and D.-C. Fang, A Theoretical Study of Ene Reactions in Solution: A Solution-Phase Translational Entropy Model, ChemPhysChem, 2015, 16, 3711–3718.

(4) L.-L. Han, S.-J. Li and D.-C. Fang, Theoretical estimation of kinetic parameters for nucleophilic substitution reactions in solution: an application of a solution translational entropy model, Phys. Chem. Chem. Phys., 2016, 18, 6182– 6190.

(5) S.-J. Li and D.-C. Fang, A DFT kinetic study on 1,3- dipolar cycloaddition reactions in solution, Phys. Chem. Chem. Phys., 2016, 18, 30815–30823.

The detaled algorithim  will be published in future.