分子H_2X(X=O、S、Se)的全对称群Dirac理论研究

Dirac theory of molecules H_2X(X=O,S,Se)based on full symmetry group

本文应用全对称群的Dirac理论计算了分子H_2X(X=O、S、Se)的结构,并与非相对论的结果比较.对比相对论和非相对论的结果,所得到的分子几何差异不大;而所计算的能量,相对论的比非相对论的要低,并能量随质量增加而降低;相对论值的极化率(A^3)和偶极矩更接近实验值.分子的电性状态为费密子共群的不可约表示E_1,明显地体现不可约表示E1的效应.所以,特别对重元素分子,更要应用相对论方法.

The present work devotes to study the structures of molecules H2X （X=O.S.Se） based on Dirac theory of full symmetry group ad comparing with non-relativistic theory. There is little difference for molecular geometry for both theories, however, the relativistic energy are much lowering with the increase of atomic weight. The relativistic dipole moment and electric polarizability calculated are much in agreement with experimental value. The electronic states of molecules are fermion ircop El.