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An ab initio and DFT study of (N2)2 dimers

Published in Chemical Physics Letters. 1999, vol. 306, no. 1-2, p. 71-77
Abstract The structure of van der Waals dimers (N2)2 is studied using ab initio and density functional calculations. The potential energy surfaces corrected a priori for basis set superposition errors are necessary for determining both the geometries and the vibrational frequencies. With both ab initio MP2, MP4 and DFT PW91–PW91 levels of theory, the T-shaped and canted conformations appear to be the most stable, within 1–5 cm−1 of each other. The DFT PW91–PW91 dissociation energy is 67 cm−1 and an upper limit to the barrier to internal motion is 30 cm−1, both in excellent agreement with the values deduced from IR measurements.
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Research group Groupe Weber
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COURONNE, Olivier, ELLINGER, Yves. An ab initio and DFT study of (N2)2 dimers. In: Chemical Physics Letters, 1999, vol. 306, n° 1-2, p. 71-77. https://archive-ouverte.unige.ch/unige:2734

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Deposited on : 2009-09-21

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