CAJ | 학술논문

在明确了Gaussian程序的偶极矩和电偶极场的定义后,用静电场存在时单点计算的分子能量进行数值微分得到一阶超极化率,然后与Gaussian程序计算的一阶超极化率比较.发现Gaussian程序用polar
재명학료Gaussian정서적우겁구화전우겁장적정의후,용정전장존재시단점계산적분자능량진행수치미분득도일계초겁화솔,연후여Gaussian정서계산적일계초겁화솔비교.발현Gaussian정서용polar
After understanding the definitions of dipole moment and electric dipole field in Gaussian 0_3 package,the following procedure has been applied to calculate the first-order hyperpolarizability.By using single point calculation,the first-order hyperpolarizability has been produced by numerical differentiation of energies.When the components of the hyperpolarizability β obtained by the above two-step procedure are compared to the results calculated by using polar keyword with Gaussian package,the authors find that the sign of the components of the first hyperpolarizability calculated by using polar keyword with Gaussian package should be reversed.