AB INITIO INVESTIGATION OF THE ELECTRONIC GROUND STATE OF THE NH$-$N$_2$ COMPLEX
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Date
2006
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Ohio State University
Abstract
The NH$-$N$_2$ van der Waals complex has been examined at the CCSD(T) level of theory using the aug-cc-pVDZ basis set. The full basis set superposition error correction was applied. Two minimum energy structures were located for the electronic ground state. The global minimum corresponds to a linear geometry of the complex (NH$-$N-N), with D$_e$=199 \wn and R$_{cm}$=4.3 \AA. The secondary minimum corresponds to a T-shaped geometry of C$_{2v}$ symmetry, where the nitrogen atom of the H-N moiety points toward the center of mass of the N$_2$ unit, aligned with the $a$-inertial axis of the complex. The binding energy and R$_{cm}$ value for the secondary minimum were 117 \wn and 3.7 \AA, respectively. Results of the current work on the NH$-$N$_2$ complex will be discussed and compared to results of our previous work on the HN$-$H$_2$ complex} {\textbf{122}}, 144318, (2005).}.
Description
Author Institution: Department of Chemistry, East Tennessee State University, Johnson City, TN 37504; Department of Chemistry, Emory University, Atlanta, GA 30322