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 language | English |
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Pages (from-to) | 487-498 |
Number of pages | 12 |
Journal | Journal of Molecular Spectroscopy |
Volume | 161 |
Issue number | 2 |
DOIs | |
Publication status | Published - Oct 1993 |
Externally published | Yes |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Spectroscopy
- Physical and Theoretical Chemistry