外电场下CuCl分子的结构及其特性

CuCl Molecular Structure and Properties Under External Electric Field

采用密度泛函理论的BVP86方法研究了不同外电场(-0.033~0.033a.u.)对CuCl分子的几何结构、电偶极矩、电荷分布、能量、最高占据轨道(HOMO)能级、最低空轨道(LUMO)能级、红外光谱特性的影响。结果表明,分子的结构变化与电场大小呈现强烈的依赖关系。随着正向外加电场的增大,CuCl分子的键长逐渐减少,分子总能量则逐渐增大;电偶极矩先减小后增大;谐振频率随正向电场的增加而增大,而红外强度则逐渐减小;当电场从-0.033a.u.变化-0.021a.u.时,LUMO能级、费米能和能隙逐渐增加,然后随正向电场的增加而逐渐减少。

Effects of electric fields ranging from-0.033 to 0.033 a.u., on the equilibrium structures,electricdipole moments, atomiccharge distributions, total energy, the highest occupied molecular orbital(HOMO)energy levels, the lowest unoccupied molecular orbital(LUMO) energy levels, energy gaps, fermi energy, harmonic frequencies and infrared intensities of CuCl ground state molecule are investigated by employing density functional(BVP86) method. The results show that the changes of molecular structure are strongly dependent on the external electric fields. As the increase of the electric field, the bond lengths decrease and the total energies increase. The electric dipole moments are proved to be first decreasing, and then increasing;The harmonic frequencies are found to increase with the external field, while the infrared intensities areproved to decrease under the electric field;but the HOMO energy, fermi energy, and energy gap are proved to increase with the external fieldfrom-0.033 to-0.021a.u.