Electrostatic potential of several small molecules from density functional theory
A number of density functional theory(DFT) methods were used to calculate the electrostatic potential for the series of molecules.Comparisons were made between the DFT computed results and the abinitio ones and MP2 ab initioones compared with the root-mean-square deviation and electrostatic potential difference contours figures. It was found that the hybrid DFT method B3LYP, yields electrostatic potential in good agreement with the results. It is suggest this is a useful approach especially for large molecules that are difficult to study by abinitiomethord.
density functional theory Electrostatic potential QEISD
WANG Dong-lai ZHAI Yu-chun
College of Materials and Metallurgy, Northeastern University, Shenyang 110006,P.R.China;Department o Department of Chemistry, Anshan Teachers College, Anshan 114005,P.R.China
国内会议
安徽芜湖
英文
29-33
2006-04-16（万方平台首次上网日期，不代表论文的发表时间）