In the article we suppose that it is a better way to study bond’s polarizability that the combination of infra-red spectrum data and polarizability equation calculates effective charge.
红外光谱数据与极化方程结合计算有效电荷的方法是研究键极化性质的较好途径。
Based on our earlier paper,an effective charge Z_eff can be shown analytically.
在前期工作的基础上,给出了有效电荷Zeff的解析形式。
The calculated mulliken atomic charges of carbon atoms and oxygen atom are used as the structural descriptors of PCDFs molecules.
采用G98W程序包中的PM3方法对135个多氯代二苯并呋喃(PCDFs)分子和二苯并呋喃进行了优化计算,作业命令为#pPM3optfreqscf(conver=9),以计算所得的碳、氧原子电荷作为PCDFs分子结构描述符,运用多元线性回归技术建立了对PCDFs的lgKow与原子电荷的七元方程,最优复相关系数为0。
