外电场作用下CH_2O分子的结构与特性

Structure and Characteristics of CH_2O Molecule under External Electric Field

采用LSDA/6-311G(d,p)方法,研究了不同外电场(-0.02～0.02a.u.)作用下对CH2O分子的基态键长、键角、总能量和电荷分布的影响.结果表明:随着电场强度的增加,RCO非常缓慢的减小,RCH逐渐变大,CH2O基态分子的总能量、键角∠HCH和偶极矩均逐渐减小.外电场对CH2O分子的激发能和振子强度均有较大影响.

The LSDA/6-311 G(d,p) method was used to study the effect of bond length,energy and charge distribution for CH2O molecule ground state under different external electric field ranging from-0.02 to 0.02 a.u.The results show that the magnitude and direction of the external electric field have significant effects on these characteristics of CH2O molecule.The ground state bond length RCO decreases very slowly when the electric field increases,while the bond length RCH decreases.The bond angle ∠HCH,total energy a...