外电场下AgCl分子的结构与性质

采用密度泛函理论B3P86方法计算了Ag Cl基态分子在不同场强条件下的稳定结构及激发态性质.研究了外电场对Ag Cl基态分子键长、总能量、电子结构、谐振频率和红外光谱强度及前10个激发态的吸收谱、激发能、振子强度的影响.结果表明随着沿Ag-Cl分子轴向电场的逐渐增大,Ag Cl分子键长逐渐减小;总能量则逐渐增大;电偶极矩单调减小;HOMO能级升高,而LUMO能级、费米能级和能隙均减小.谐振频率随正向电场增加而增大,而红外谱强度则逐渐减小.随着电场的增强,由基态至第1~10激发态的波长增大,激发能减小.

The Molecular Structure and Properties of AgCl under External Electric Field

The geometrical structures and excited state properties of AgCl molecule under external electric field are studied by using B3P86 method. The electric field effects on the bond length, total energy, energy level, harmonic frequency, infrared intensity and the excited state properties of AgCl molecule are explored. The results show that with the increase of the external electric field, the bond lengths decrease and the total energies increase. The dipole moments, the energy gaps and Fermi energy levels decrease with the increase of the electric field. The harmonic frequencies are found to increase with the external field, while the infrared intensities are proved to decrease under the electric field. The wavelengths from the ground state to the first ten excited states are found to increase, while the excited energies decrease with the increase of the external electric field.