MGSCF/CI GROUND STATE EQUILIBRIUM GEOMETRY, FORCE CONSTANTS, AND GAS MASS VIBRATIONAL FREQUENCIES FOR $NO^{+}_{2}$
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Date
1978
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The $X^{1}\Sigma_{g}^{+}$ ground state potential energy surface of $NO_{2}{^{+}}$ has been scanned to obtain the equilibrium geometry, force constants and vibrational frequencies. The wavefunctions were constructed in a 4s2pld one-electron basis set with a twenty configuration MCSCF orbital basis for a full valence configuration expansion. The calculated equilibrium geometry is $R_{NO}^{e} = 1.12 \pm 0.01$ {\AA}, $A_{ONO}^{e}= 180^{\circ}$. The bond and bending force constants are $k_{NO} = 20.6$ md/{\AA} and $k_{ONO} = 0.791$ md/{\AA}. Other force constants and the vibrational frequencies will be presented and compared to crystalline spectroscopic studies on $NO_{2}C10_{4}$.$^{1}$ Our results differ significantly from the crystalline results and are, to our knowledge, the best gas phase results available. This work, is part of a project on potential surfaces and spectra for air triatomics now on-going at Science Applications, Incorporated.
Description
$^{1}$J. W. Nebgen, A. D. McElroy, and N. F. Klodowski, Inorg. Chem. 4, 1796-1799 (1965). This work has been supported by the USAF Office of Scientific Research ""
Author Institution: Science Applications, Incorporated; Brehm Laboratory; Science Applications, Incorporated
Author Institution: Science Applications, Incorporated; Brehm Laboratory; Science Applications, Incorporated