화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.114, No.36, 9693-9699, 2010
Demixing and Cleaning of Wave Functions by Projection, Application to the Assignment of Molecular Vibrations
It is shown how the projection of a quantum mechanical state into an appropriate subspace of the Hilbert space can be useful for the classification and the assignment of states. The projection cleans the wave function and decomposes mixtures caused by near-accidental degeneracy. The idea is applied to vibrational states of the molecule CF3CHFI obtained from an algebraic Hamiltonian.