In this paper, we have suggested an iterative procedure of optimization of the linear parameters in an analytic potential energy function for a triatomic molecule, by combining both variational and second order pertur...In this paper, we have suggested an iterative procedure of optimization of the linear parameters in an analytic potential energy function for a triatomic molecule, by combining both variational and second order perturbation methods. The most important feature of this procedure is that the objective function is an analytical expression which can be optimized easily. The application to the water molecule is presented.展开更多
基金Project supported by the National Natural Science Foundation of China and the Special Doctoral Research Foundation of the State Education Commission of China.
文摘In this paper, we have suggested an iterative procedure of optimization of the linear parameters in an analytic potential energy function for a triatomic molecule, by combining both variational and second order perturbation methods. The most important feature of this procedure is that the objective function is an analytical expression which can be optimized easily. The application to the water molecule is presented.
