Oб определении внутримолекулярной потенциальной функции многоатомной молекулы H2S

Abstract

In modern molecular physics, there are two basic methods of determining the intramolecular potential function of polyatomic molecules. The first method is ab initio calculations and the second is the so-called semi-empirical method in which the Hamiltonian parameters are varied by direct construction of the Hamiltonian matrix. In the present work, the second approach is discussed on the example of the XY2 three-atomic molecule of the C2v symmetry. On the one hand, it is extremely simple for implementation, and on the other hand, it considerably extends the capability of application of the traditional semi-empirical methods. The approach suggested involves two aspects that make it advantageous in comparison with traditional approaches: a) the developed calculation scheme of diagonalization of matrices of huge dimensions and b) introduction of such vibrational coordinates that allow both the kinetic part of the Hamiltonian and the potential function to be expressed in a very simple form