【摘要】 本文采用密度泛函方法 (B3LYP)和组态相互作用原理 (CIS)在 6 - 311++G 水平上研究了外电场对乙炔分子的激发态的影响规律 ,结果表明 ,外电场的大小和方向对乙炔分子的激发态都有明显的影响 ,沿分子方向的外加电场对分子偶极矩的影响比垂直于分子方向的外加电场更大。更多还原

【Abstract】 Excited states of C₂H₂ under external electric field were investigated employing density functional theory（DFT） method and single substitute configuration interaction （CIS） approach with basis sets 6-311++G^{* *}. It is shown that the magnitude and direction of the external electric field have important effects on the excited states of C₂H₂ molecule. The electric field along the C₂H₂ axis influences the dipole moment much stronger than that of the electric field vertical to molecule.更多还原