【摘要】 用密度泛函B3LYP方法在6-311++g(3df,3pd)基组水平下对GaAs在不同强度外电场(-0.003～0.003 a.u.)下分子基态的稳定电子结构进行计算,研究了外电场对GaAs分子基态总能量、键长、偶极矩、能级分布、能隙、电荷分布、红外光谱及势能曲线的影响.结果表明,随着Ga→As方向外电场的增加,分子键长、偶极矩增大,原子电荷也递增,能隙、谐振频率及其红外强度递减,总能量降低;在外电场作用下,GaAs基态分子势能曲线也发生变化,离解能随之变化.更多还原

【Abstract】 In this paper,DFT-B3LYP method and 6-311++g(3df,3pd) basis set are used to optimize the geometric structure of the ground state of GaAs molecule in different external electric fields ranging from-0.003 to 0.003 a.u..The effects of external electric fields on the system energy,bond distance,dipole moment,energy levels,energy gaps,charge distribution,and the infrared spectrum for the ground state of GaAs molecule are studied.The results show that as the increase of the external electric field along the molecular axis Ga→As,the bond distance,dipole moment and the atomic charge increase,however,the total energy,the harmonic frequency,IR intensity,and energy gaps gradually decrease.The potential energy curve and the dissociation energy vary as the increase of the external electric field.更多还原