## BOND STRENGTHS, DISSOCIATION AND ZERO-POINT ENERGIES, AND FORCE CONSTANTS FOR 49 DIATOMIC MOLECULES AND 24 SUBSTITUTED METHANES

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Ohio State University##### Abstract:

Using the spectroscopic constants $\omega, \omega_{e}X_{e}$, and $\omega_{e}Y_{e}$, the equilibrium internuclear distance $r_{e}$, the bond energy $W_{Do}$, and the reduced mass $\mu$, one can calculate for a diatomic molecule the band origin $\sigma$ of the 1-0 band, the force constants $f_{e}=4\pi^{2}C^{2}\omega^{2}_{e}\mu$ and $f_{\sigma}=4\pi^{2}C^{2}\sigma^{2}\mu$ the constant $C_{t}=f_{e}/f_{\sigma}=(\omega_{e}/\sigma)^{2}$ the zero-point energy $W_{00}$, the equilibrium dissociation energy $W_{De}$, the constant $C_{w} = W_{De}/W_{D0}$, the bond strength S, and the constant $\alpha$ in the Morse function for the potential energy U. For different molecules of the same bond type, the values of $C_{t}$ and $C_{w}$ are nearly constant, and one can therefore establish average values $\bar{C}_{r}$ and $\bar{C}_{w}$ for each bond type. Such calculations were made for 49 diatomic molecules having the bond types B-A, B-B, B-C, B-D, and B-E. When $\omega_{e}, \omega_{e}X_{e}$ and $\omega_{e}Y_{e}$ are not known, these values of $\bar{C}_f$ and $\bar{C}_{w}$ can be used with $\sigma$ and $W_{D0}$ to calculate good approximate values of $f_{e},\omega_{e},\omega_{e}X_{e}, W_{00}, W_{De}$ and S. This was done for all the 49 diatomic molecules to determined values was remarkably good. Similar calculations were made for the bonds C-H, C-F, C-Cl, C-Br, and C-I (which include the same bond types) in 24 substituted methanes, using $\bar{C}_{t}, \bar{C}_{w}, W_{D^{0}}$, and $\sigma$ or $f_{\sigma}$ for the stretching vibration. For $CH_{3}X (X=H, F, Cl, Br, and I)$, there was good agreement between our values of $\omega_{e}$ and the corresponding w values reported by Dennison; by King, Mills, and Crawford; and by Aldous and Mills.

##### Description:

Author Institution: Department of Physics, Illinois Institute of Technology

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