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Contact Transformations and Determinable Parameters in Spectroscopic Fitting Hamiltonians.

Journal of molecular spectroscopy

Mekhtiev MA, Hougen JT.
PMID: 10637115
J Mol Spectrosc. 2000 Feb;199(2):284-301. doi: 10.1006/jmsp.1999.8019.

In recent least-squares fits of torsion-rotation spectra of acetaldehyde and methanol it was found possible to adjust more fourth-order parameters than would be expected from traditional contact-transformation considerations. To investigate this discrepancy between theory and practice we have carried...

Some Properties and Uses of Torsional Overlap Integrals.

Journal of molecular spectroscopy

Mekhtiev MA, Hougen JT.
PMID: 9473420
J Mol Spectrosc. 1998 Jan;187(1):49-60. doi: 10.1006/jmsp.1997.7482.

The first diagonalization step in a rho-axis-method treatment of methyl-top internal rotation problems involves finding eigenvalues and eigenvectors of a torsional Hamiltonian, which depends on the rotational projection quantum number K as a parameter. Traditionally the torsional quantum number...

Showing 1 to 3 of 3 entries