Symmetry-adapted filter diagonalization: Calculation of the vibrational spectrum of planar acetylene from correlation functions

Rongqing Chen, Hua Guo, Li Liu, James T. 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 - Dec 1 1998

ASJC Scopus subject areas

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

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