卤素的原子电负性与分子电负性的关系

The Theory Study of the Relation between Atoms Electronegativity and Molecules Electronegativity of Halogen

通过MP2/6-31g(d,p)、MP2/6-311g(3df,3pd)、B3LYP/6-311g(3df,3pd)方法计算氟、氯、溴原子和分子、原子及分子的阳离子和阴离子的能量。用MP2/lanl2dz方法计算碘原子和分子、原子及分子的阳离子和阴离子能量。由计算得出的能量分析得出氟、氯、溴、碘原子和分子的电负性。结果表明:不同方法计算得出的卤素原子和分子的电负性数值变化规律相同,由此可以得出卤素原子的电负性可以近似描述由相同原子组成的双原子分子体系。

The energy of fluorine,chlorine,bromine atom and molecule and those cation and anion is computed by MP2/6-31g（d,p）、MP2/6-311g（3df,3pd）、B3LYP/6-311g（3df,3pd）.The energy of iodine atom and molecule and those cation and anion is computed by MP2/lanl2dz.The atoms and molecules electronegativity of fluorine,chlorine,bromine,iodine are calculated using the energy computed.The result is that atoms electronegativity and molecules electronegativity of halogen change in the same relationship by diffirent method that means halogen atoms electronegativity can describe molecule made up with the two same atom.