### Abstract

A symmetry-adapted filter-diagonalization method is used to calculate the vibrational spectrum of planar acetylene. In this method, vibrational eigenvalues in a given symmetry are obtained by solving a generalized eigenproblem in which the Hamiltonian and overlap matrices are assembled from symmetry-adapted correlation functions. Since no filtered state is explicitly needed, the calculation requires a relatively small memory. The numerical efficiency is further improved as the correlation functions belonging to various symmetry species are generated from a single wave packet. Comparison with existing data for the acetylene system confirms its accuracy and efficiency.

Original language | English |
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Pages (from-to) | 7128-7136 |

Number of pages | 9 |

Journal | Journal of Chemical Physics |

Volume | 109 |

Issue number | 17 |

DOIs | |

Publication status | Published - Dec 1 1998 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

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## Cite this

*Journal of Chemical Physics*,

*109*(17), 7128-7136. https://doi.org/10.1063/1.477396