Generalized isotope rules for molecular vibrations with application to A2B4 planar molecules

Generalized isotope rules for molecular vibrations with application to A2B4 planar molecules

The Green’s function method for the analysis of molecular vibrations is employed to derive generalized isotope rules for the relationships between the harmonic frequencies of a molecule and those of its isotopically substituted derivatives. The theory is applied in detail to the isotopes of A2B4 pla...

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Veröffentlicht in:The Journal of chemical physics 1981-02, Vol.74 (3), p.1661-1675
Hauptverfasser: Wolfram, T., Asgharian, A.
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container_title The Journal of chemical physics
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creator Wolfram, T.
Asgharian, A.
description The Green’s function method for the analysis of molecular vibrations is employed to derive generalized isotope rules for the relationships between the harmonic frequencies of a molecule and those of its isotopically substituted derivatives. The theory is applied in detail to the isotopes of A2B4 planar molecules with D2h symmetry. The isotopes treated include A′2B′4, A2B′4, AA′B4, as-A2B2B′2, cis-A2B2B′2, trans-A2B2B′2, AA′B′4, and AB′3B, where the primes indicate isotope atoms. Numerical results are obtained for the isotopes of ethylene (C2H4) and compared with prior results.
doi_str_mv 10.1063/1.441307
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title Generalized isotope rules for molecular vibrations with application to A2B4 planar molecules
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