Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (04): 1043-1050.doi: 10.3866/PKU.WHXB20100432

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Comparative Study of Two Integration Methods for Solvation Effect Calculation

DONG Bo, CHEN Fei-Wu, WEI Mei-Ju   

  1. Department of Chemistry, University of Science and Technology Beijing, Beijing 100083, P. R. China
  • Received:2010-01-04 Revised:2010-02-05 Published:2010-04-02
  • Contact: CHEN Fei-Wu E-mail:chenfeiwu@ustb.edu.cn

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.

Key words: Solvation effect, Approximate integration method, Analytical integration method, Polyhedron

MSC2000: 

  • O641