Repulsion Center of a Bonded Hydrogen Atom
Repulsion Center of a Bonded Hydrogen Atom
复制标题
键合氢原子的斥力中心
DOI：
10.1063/1.1696710
复制
发表时间：
1965
影响因子：
4.4
通讯作者：
Donald E. Williams
中科院分区：
文献类型：
--
作者：
Donald E. Williams
氢分子中键合氢原子的排斥中心被发现明显地从质子移到键上。基于He-H2和H2-H2系统能量的量子力学计算，发现位移的幅度为0.07-0.10 A。排斥中心的移动与Stewart，Davidson和Simpson发现的球形电子密度中心的移动很好地一致。
The center of repulsion of a bonded hydrogen atom in a hydrogen molecule was found to be appreciably shifted from the proton into the bond. The magnitude of the shift was found to be 0.07–0.10 A based on quantum‐mechanical calculations of the energy of the He–H2 and H2–H2 systems. The shift of the repulsion center is in good agreement with the shift of the center of spherical electron density found by Stewart, Davidson, and Simpson.