Vibrational isotope effect by the low rank perturbation method

Authors
Citation
Tp. Zivkovic, Vibrational isotope effect by the low rank perturbation method, J MATH CHEM, 28(1-3), 2000, pp. 267-285
Citations number
7
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF MATHEMATICAL CHEMISTRY
ISSN journal
02599791 → ACNP
Volume
28
Issue
1-3
Year of publication
2000
Pages
267 - 285
Database
ISI
SICI code
0259-9791(2000)28:1-3<267:VIEBTL>2.0.ZU;2-U
Abstract
Mathematical formalism of the low rank perturbation method (LRP) is applied to the vibrational isotope effect in the harmonic approximation. A pair of two n-atom isotopic molecules ii and B which are identical except for isot opic substitutions at rho atomic sites is considered. Relations which expre ss vibrational frequencies omega (k) and normal modes Psi (k) of the pertur bed isotopic molecule B in terms of the vibrational frequencies v(i) and no rmal modes Phi (i) of the unperturbed molecule A are derived. In these rela tions complete specification of the unperturbed normal modes Phi (i) is not required. Only amplitudes (tau\Phi (i)) of normal modes Phi (i) at sites t au affected by the isotopic substitution an needed.