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Monatshefte für Chemie / Chemical Monthly

, Volume 105, Issue 1, pp 91–104 | Cite as

Molecular dynamics, root-mean-square amplitudes, statistical thermodynamics, and molecular polarizability for the isotopic species of dioxygen monofluoride

  • Z. Singh
  • G. Nagarajan
Anorganische, Struktur- und Physikalische Chemie

Abstract

A brief survey of vibrational spectral studies for the four isotopic species of dioxygen monofluoride has been made. On the basis of group theoretical considerations, symmetry coordinates have been constructed and kinetic energy matrices (orG matrix elements), potential energy matrices, and secular equations have been derived to calculate the valence force constants. The mean-square amplitudes and root-mean-square amplitudes for both the bonded and nonbonded atom pairs have been calculated at the room temperature. On the basis of a rigid rotator and harmonic oscillator model, enthalpy function, free enthalpy function, entropy, and heat capacity have been calculated from 200 to 2000 °K for all the four isotopic species. On the basis of a delta-function potential model based on the variational method and delta-function electronic wave functions, the bond parallel components, the bond perpendicular components, the contribution by the nonbonding electrons, and the average molecular polarizability have been calculated. The results obtained from these studies clearly confirm a double bond character for the oxygen—oxygen distance and a bond order of less than one-half for the oxygen—fluorine distance. The results have been discussed in relation to the nature of the two characteristic bonds involved in this molecular system.

Keywords

Dioxygen Energy Matrice Molecular Polarizability Double Bond Character Bond Parallel 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Z. Singh
    • 1
  • G. Nagarajan
    • 1
  1. 1.Department of PhysicsSouthern UniversityBaton RougeUSA

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