Exploiting both C3v symmetry and sparsity in vibrational calculations for methanelike molecules

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Abstract

Vibrational spectroscopy calculations for five-atom systems were performed to exploit full G12 symmetry. The first step was the derivation of a Hamiltonian matrix representation which exactly satisfies the desired symmetry. The second step was to develop an explicit numerical recipe for performing efficient matrix-vector products that also satisfies the desired symmetry. Very enhanced numerical efficiency was achieved.

Original languageEnglish
Pages (from-to)90-93
Number of pages4
JournalJournal of Chemical Physics
Volume119
Issue number1
DOIs
StatePublished - Jul 1 2003

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