Reduced Hamiltonian up to the Eighth Order for the CH3OH Molecule

Jian Tang, Kojiro Takagi

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The reduction of the torsion-rotational Hamiltonian for CH3OH-type molecules into an effective Hamiltonian including only experimentally determinable parameters is discussed. Reduced Hamiltonians of the fourth, sixth, and eighth orders are given, which include 22, 50, and 95 parameters, respectively A rule is given to write the reduced Hamiltonians higher than the eighth order. In the fourth-order reduced Hamiltonian, it is shown that parameters generally used by previous researchers cannot be determined independently; the k6{PγPa, cos 3γ} term should be replaced by k′6{PγPb, cos 3γ} when k7 and V6 are included.

Original languageEnglish
Pages (from-to)487-498
Number of pages12
JournalJournal of Molecular Spectroscopy
Volume161
Issue number2
DOIs
Publication statusPublished - Oct 1993
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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