On the vibrational interlacing rule in linear and planar molecules.
Croatica Chemica Acta, 75
If A and B-tau are two molecules that differ by a single isotopic substitution, then in the harmonic approximation vibrational frequencies of molecule A are interlaced with vibrational frequencies of molecule B-tau. This interlacing rule is a generalization of the well known order rule. The interlacing rule is particularly simple in the case of stretching and bending vibrations of linear molecules as well as in the case of out-of-plane vibrations of planar molecules. The validity of the interlacing rule for these vibrations is demonstrated with a few examples. Violation of this rule indicates either (very unlikely) strong anharmonicity effects, or (more likely) erroneous vibrational assignments. Hence, this rule can help in the analysis of vibrational spectra, in particular in the assignments of experimental frequencies to various vibrational types.
||interlacing rule; vibrational isotope effect; harmonic approximation; linear molecules; planar molecules; harmonic-analysis; large systems; dynamics; acetylacetone; fragment; bonds
||NATURAL SCIENCES > Chemistry
||Division of Physical Chemistry
|Project title||Project leader||Project code||Project type|
|Opis i ponašanje kvantnih sistema u interakciji||Tomislav Živković||0098043||MZOS|
||18 Nov 2013 10:58
||28 Feb 2014 12:31
Actions (login required)