VIBRATIONAL ANALYSIS OF SUBSTITUTED AND PERTURBED MOLECULES. I. THE EXACT ISOTOPE RULE FOR MOLECULES

Journal Article · Sat Feb 01 04:00:00 EST 1964 · Journal of Chemical Physics (U.S.)

DOI:https://doi.org/10.1063/1.1725216· OSTI ID:4119576

DeWames, R E; Wolfram, T

Green's function and partitioning techniques developed for treating the lattice-impurity problem were applied to molecular systems. The vibrational frequencies of isotopically substituted molecules are obtained exactly and explicitly without recourse to a force constant model. It is shown that the mixing of the symmetry coordinates of the unperturbed molecule is determined uniquely from the experimental frequencies. The usual product rule is obtained; however, it does not involve the moments of inertia. The more general problem involving changes in the bond strength is formally presented. Explicit expressions for the vibrational frequencies for any isotopic substitution of a nonlinear XY/sub 2/ molecule are derived. Numerical results for H/sub 2/O and H/ sub 2/S are given. (auth)

• Research Organization: North American Aviation Science Center, Canoga Park, Calif.
• Sponsoring Organization: USDOE
• NSA Number: NSA-18-012073
• OSTI ID: 4119576
• Journal Information: Journal of Chemical Physics (U.S.), Journal Name: Journal of Chemical Physics (U.S.) Vol. Vol: 40; ISSN JCPSA
• Country of Publication: Country unknown/Code not available
• Language: English

Related Subjects

CHEMISTRY