Разработка алгоритма и создание пакета программ для исследования колебательно-вращательных спектров молекулы типа сферического волчка: определение неприводимых вращательных операторов

Abstract

Theoretical analysis of high-resolution spectra of spherical top molecules needs in knowledge of high order and rank rotational operators. Set of high rank (K<=8) rotational operators of the SO(3) symmetry group were developed on the basis of the irreducible tensorial sets theory and of the analytical programming package “Mathematica”. Obtained operators were reduced to the Td group for the effective Hamiltonian implementation.