POTENTIAL ENERGY SURFACES FOR ION-MOLECULE REACTIONS. INTERSECTION OF THE $^{3}A_{2}$ AND $^{3}B_{1}$ SURFACES OF $N^{+} + H_{2}$
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Date
1976
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Ohio State University
Abstract
The $N^{+} + H_{2}$ reactive system has been studied in detail by molecular beam experimentalists and provides a fascinating example of the Interplay of several different potential energy surfaces. In the present research, this reaction has been studied using ab initio electronic structure theory- Self-consistent field (SCF) calculations were performed using both a double zeta plus polarization basis and (for calibration purposes) a very large contracted Gaussian basis, N(13s8p3d. 9s6p3d), H(6s2p/4s2p). Electron correlation was included at the single plus double excitation level using the newly-developed vector method (VM). Attention was focused on the intersection of the $^{3}{A_{2}}$ and $^{3}{B_{1}}$ potential surfaces. As expected, the $^{3}{B_{1}}$ surface is the lowest for the ${NH_{2}}^{+}$ molecular ion. However, the $^{3}{A_{2}}$ surface is also rather strongly bound and provides, a mechanism for the formation of an ${NH_{2}}^{+}$ collision complex from $N^{+}H_{2}$.
Description
This work was supported by NSF Grant MPS73-04940 A02 and R. A. Welch Foundation Grant F-567.
Author Institution: Lawrence Livermore Laboratory, University of California; Department of Chemistry, University of California
Author Institution: Lawrence Livermore Laboratory, University of California; Department of Chemistry, University of California