分子中原子极化和轴向张量的量子化学研究  

QUANTUM CHEMICAL STUDIES OF ATOMIC POLAR AND AXIAL TENSORS IN MOLECULE

作　　者：郭进[1] 

机构地区：[1]广西师范大学计算分析测试中心

出　　处：《广西师范大学学报（自然科学版）》1992年第2期44-49,共6页Journal of Guangxi Normal University:Natural Science Edition

摘　　要：运用微扰理论和超维里定理讨论分子中原子的极化张量Pαβ^γ和轴向张量Mαβ^γ的计算方法，推导出原子的极化张量和轴向张量的计算式子，避开了对分子轨道系数求微分的困难。The calculation methods of atomic polar and axial tensors in molecule were discussed by using perturbation theory and hypervirial theorem, the calculation equations of both tensors were given to avoid the difficulties of differentiatiing molecular orbital coefficients.

关 键 词：极化张量 轴向张量 分子 原子 

分 类 号：O641.121[理学—物理化学]