摘要
As a substantial part of the intermolecular forces, the electrostatic energy plays an important role in the formations of hydrogen-bonded and charge-transfer complexes and the properties of bio-and pharmic molecules. Among the various atomic parameter methods to calculate the electrostatic energy, the potential-derived atomic charge method (abbreviated PDAC) seems fruitful and is being paid great attention
基金
Project supported by the National Laboratory on the Structure Chemistry of Stable and Unstable Species
