引用本文:
董博, 陈飞武, 韦美菊. 溶剂效应计算中两种积分方法的比较研究[J]. 物理化学学报,
2010, 26(04): 1043-1050.
doi:
10.3866/PKU.WHXB20100432
Citation: DONG Bo, CHEN Fei-Wu, WEI Mei-Ju. Comparative Study of Two Integration Methods for Solvation Effect Calculation[J]. Acta Physico-Chimica Sinica, 2010, 26(04): 1043-1050. doi: 10.3866/PKU.WHXB20100432
Citation: DONG Bo, CHEN Fei-Wu, WEI Mei-Ju. Comparative Study of Two Integration Methods for Solvation Effect Calculation[J]. Acta Physico-Chimica Sinica, 2010, 26(04): 1043-1050. doi: 10.3866/PKU.WHXB20100432
溶剂效应计算中两种积分方法的比较研究
English
Comparative Study of Two Integration Methods for Solvation Effect Calculation
Abstract:
The parallelism and convergence of the approximate and analytical integration methods on solvation effect calculation were investigated by simulating the solute cavity with polyhedrons. We find that these two methods have excellent parallelismfor the 40 neutral molecules studied. The parallelismis poor for the 27 anions and 20 cations studied as the cavity is the 0.001 and 0.002 a.u. isodensity contours. The accuracy of the approximation method is, therefore, not guaranteed. We also find that despite the type of polyhedron used to simulate the cavity, the ground state electronic energies of the solute molecules calculated by the above two methods converge to nearly the same limit as the faces of the polyhedrons approach infinity.
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