水分子の電子構造
1954 年 1954 巻 70 号 p. 101-114
詳細
1954 年 1954 巻 70 号 p. 101-114
An LCAO SCF MO calculation of the ground state of water molecule has been carried out as an eight electrons problem neglecting oxygene is electrons. The final wave functions could be transformed to the localized OH-bonding and lone pair orbitals which consisted of almost tetrahedral SP3 hybrid oxygene orbitals and pointed to proper directions. The calculated dipole moment were 2.31D., in moderate agreement with experimental value 1.84 D. The value of the dipole moment of lone pair electrons are 3.21D. (O-H+), on the other hand the OH-bond moment becomes 0.73D. (O+H-), confirming the view of Pople and Coulson.
