Ⅰ. INTERMOLECULAR INTERACTIONS AND ATOMIC MULTIPOLE DISTRIBUTIONSThe intermolecular electrostatic interaction between the charges in two interacting molecules plays an important role in intermolecular interactions, e...Ⅰ. INTERMOLECULAR INTERACTIONS AND ATOMIC MULTIPOLE DISTRIBUTIONSThe intermolecular electrostatic interaction between the charges in two interacting molecules plays an important role in intermolecular interactions, especially in hydrogen-bonded complexes and charge-transfer complexes. Charge distribution in a molecule can be inter-展开更多
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. ...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展开更多
A method to derive the atomic multipole moments cumulatively up to quadrupole mo- ments was developed.The multipole moments are obtained by least-square simulating the molecular electrostatic potentials.Only the compo...A method to derive the atomic multipole moments cumulatively up to quadrupole mo- ments was developed.The multipole moments are obtained by least-square simulating the molecular electrostatic potentials.Only the components of the term of highest order in the atomic multipole expansion are optimized while the lower terms remain fixed.The calculations on HF,H_2O and NH_2 show that the cumulative method can give reasonable qualitative and fairly good quantitative results.展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘Ⅰ. INTERMOLECULAR INTERACTIONS AND ATOMIC MULTIPOLE DISTRIBUTIONSThe intermolecular electrostatic interaction between the charges in two interacting molecules plays an important role in intermolecular interactions, especially in hydrogen-bonded complexes and charge-transfer complexes. Charge distribution in a molecule can be inter-
基金Project supported by the National Laboratory on the Structure Chemistry of Stable and Unstable Species
文摘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This work was supported by the National Natural Science Foundation of China.
文摘A method to derive the atomic multipole moments cumulatively up to quadrupole mo- ments was developed.The multipole moments are obtained by least-square simulating the molecular electrostatic potentials.Only the components of the term of highest order in the atomic multipole expansion are optimized while the lower terms remain fixed.The calculations on HF,H_2O and NH_2 show that the cumulative method can give reasonable qualitative and fairly good quantitative results.
