原子与分子物理学报, 2003, 20 (3): 337, 网络出版: 2006-05-19
NH2偶极矩的量化计算及多元线性回归的解析处理
Quantum chemical calculation of the dipole moment of NH2 andthe analyzation using the multiple linear regression method
摘要
采用GAUSSIAN98程序计算了NH2的基态的偶极矩面，采用多元线性回归 的拟合方法，由各项的线性相关性和标准偏差确定各项的取舍，得到具有合理标准偏 差的简单解析偶极矩幂级数表达式。
Abstract
Using GAUSSIAN98 program the dipole moment surface of the ground state of NH 2 is calculated. In addition, using the multiple linear regression method, the proper items on the basis of their linear dependence and the standard deviation are chosen, and the simplest analytic power series expression of dipole moment with reasonable standard deviation is obtained.
徐怡敏, 郭迎春, 杨晓华, 安丽琼, 陈扬駸, 刘煜炎. NH2偶极矩的量化计算及多元线性回归的解析处理[J]. 原子与分子物理学报, 2003, 20(3): 337. 徐怡敏, 郭迎春, 杨晓华, 安丽琼, 陈扬駸, 刘煜炎. Quantum chemical calculation of the dipole moment of NH2 andthe analyzation using the multiple linear regression method[J]. Journal of Atomic and Molecular Physics, 2003, 20(3): 337.
PDF全文
