### 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 - 1998 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

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

**Symmetry-adapted filter diagonalization : Calculation of the vibrational spectrum of planar acetylene from correlation functions.** / Chen, Rongqing; Guo, Hua; Liu, Li; Muckerman, James.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 109, no. 17, pp. 7128-7136. https://doi.org/10.1063/1.477396

}

TY - JOUR

T1 - Symmetry-adapted filter diagonalization

T2 - Calculation of the vibrational spectrum of planar acetylene from correlation functions

AU - Chen, Rongqing

AU - Guo, Hua

AU - Liu, Li

AU - Muckerman, James

PY - 1998

Y1 - 1998

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000993892&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000993892&partnerID=8YFLogxK

U2 - 10.1063/1.477396

DO - 10.1063/1.477396

M3 - Article

VL - 109

SP - 7128

EP - 7136

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 17

ER -