Symmetry-adapted filter diagonalization

Calculation of the vibrational spectrum of planar acetylene from correlation functions

Rongqing Chen, Hua Guo, Li Liu, James Muckerman

Research output: Contribution to journalArticle

19 Citations (Scopus)

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 languageEnglish
Pages (from-to)7128-7136
Number of pages9
JournalJournal of Chemical Physics
Volume109
Issue number17
DOIs
Publication statusPublished - 1998

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Acetylene
Vibrational spectra
acetylene
vibrational spectra
filters
Hamiltonians
Wave packets
symmetry
Data storage equipment
wave packets
eigenvalues
matrices

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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

In: Journal of Chemical Physics, Vol. 109, No. 17, 1998, p. 7128-7136.

Research output: Contribution to journalArticle

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