Search for and elimination of dependences between vibrational coordinates in modeling spectra of large molecules
We have investigated an algorithm allowing us to reliably identify an arbitrary number of complex linear dependences between vibrational coordinates in a molecular model of very high dimensionality. These dependences are eliminated in the step for diagonalization of the kinetic part of the vibrational Hamiltonian. We have carried out computer experiments allowing us to propose optimal rules for designing appropriate computer programs for working with a vibrational Hamiltonian of very high dimensionality.
Key wordsvibrational spectrum modeling molecular vibrations dependent vibrational coordinates Hamiltonian of high dimensionality
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