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On the vibrational interlacing rule in linear and planar molecules

Živković, Tomislav (2002) On the vibrational interlacing rule in linear and planar molecules. Croatica Chemica Acta, 75 (4). pp. 945-956. ISSN 0011-1643

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Abstract

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.

Item Type: Article
Uncontrolled Keywords: interlacing rule; vibrational isotope effect; harmonic approximation; linear molecules; planar molecules; harmonic-analysis; large systems; dynamics; acetylacetone; fragment; bonds
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Projects:
Project titleProject leaderProject codeProject type
Opis i ponašanje kvantnih sistema u interakcijiTomislav Živković0098043MZOS
Depositing User: Tomislav Živković
Date Deposited: 18 Nov 2013 10:58
Last Modified: 28 Feb 2014 12:31
URI: http://fulir.irb.hr/id/eprint/965

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